Research chemical
CAS Number: 1113109-60-6
![N-(3,4-difluorophenyl)-2-((6-(4-methylbenzyl)-5,5-dioxido-6H-benzo[c]pyrimido[4,5-e][1,2]thiazin-2-yl)thio)acetamide molecular structure, CAS 1113109-60-6](/structure-images/1113109-60-6.png?v=struct-v3)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
46506847
Exact Mass
538.094489
InChIKey
XFMLSCIFUBVHTP-UHFFFAOYSA-N
IUPAC Name
N-(3,4-difluorophenyl)-2-[6-[(4-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide
SMILES String
Cc1ccc(CN2c3ccccc3-c3nc(SCC(=O)Nc4ccc(F)c(F)c4)ncc3S2(=O)=O)cc1
No physical property values available.
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
N-(3,4-difluorophenyl)-2-((6-(4-methylbenzyl)-5,5-dioxido-6H-benzo[c]pyrimido[4,5-e][1,2]thiazin-2-yl)thio)acetamide is identified by CAS 1113109-60-6, with molecular formula C26H20F2N4O3S2, molecular weight 538.6, InChIKey XFMLSCIFUBVHTP-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
37
H-bond acceptors
7
H-bond donors
1
Rotatable bonds
6
Ring count
5
Aromatic rings
4
Topological polar surface area
92.26 Ų
Computed LogP
5.17
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
Yes
Structure family
n heterocycle ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
Yes
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Structural features
N-(3,4-difluorophenyl)-2-((6-(4-methylbenzyl)-5,5-dioxido-6H-benzo[c]pyrimido[4,5-e][1,2]thiazin-2-yl)thio)acetamide (CAS 1113109-60-6) is maintained as a commercial cas reference with formula C26H20F2N4O3S2, molecular weight 538.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for CAS identity lookup, internal catalog search, and commercial discovery workflows; structure-derived tags include nitrogen-containing heterocycle, drug-like rule profile.
Documentation needs
Review supplier documentation before handling; for research use only.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.