N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

C34H27ClN4O3S2 — CID 22192819

About N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22192819) has the molecular formula C34H27ClN4O3S2 and a molecular weight of 639.20 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22192819
• Molecular Formula: C34H27ClN4O3S2
• Molecular Weight: 639.20 g/mol
• Exact Mass: 638.12
• IUPAC Name: N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
• InChI: InChI=1S/C34H27ClN4O3S2/c1-22-7-5-6-10-25(22)19-29(37-32(41)24-8-3-2-4-9-24)33(42)36-27-15-17-28(18-16-27)43-21-31(40)39-34-38-30(20-44-34)23-11-13-26(35)14-12-23/h2-20H,21H2,1H3,(H,36,42)(H,37,41)(H,38,39,40)/b29-19-
• InChIKey: BKERDQMRYMTXAJ-CEUNXORHSA-N
• XLogP: 7.91
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.20
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22192819) is N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1.

What is the InChIKey of N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is BKERDQMRYMTXAJ-CEUNXORHSA-N. The full InChI is InChI=1S/C34H27ClN4O3S2/c1-22-7-5-6-10-25(22)19-29(37-32(41)24-8-3-2-4-9-24)33(42)36-27-15-17-28(18-16-27)43-21-31(40)39-34-38-30(20-44-34)23-11-13-26(35)14-12-23/h2-20H,21H2,1H3,(H,36,42)(H,37,41)(H,38,39,40)/b29-19-.

What are the key properties of N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 639.20 g/mol, XLogP of 7.91, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22192819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).