N-[(Z)-3-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C32H26N4O3S3 — CID 19303973

About N-[(Z)-3-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 19303973) has the molecular formula C32H26N4O3S3 and a molecular weight of 610.79 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19303973
• Molecular Formula: C32H26N4O3S3
• Molecular Weight: 610.79 g/mol
• Exact Mass: 610.12
• IUPAC Name: N-[(Z)-3-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• SMILES: Cc1sc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3cccs3)NC(=O)c3ccccc3)c2)nc1-c1ccccc1
• InChI: InChI=1S/C32H26N4O3S3/c1-21-29(22-10-4-2-5-11-22)36-32(42-21)35-28(37)20-41-25-15-8-14-24(18-25)33-31(39)27(19-26-16-9-17-40-26)34-30(38)23-12-6-3-7-13-23/h2-19H,20H2,1H3,(H,33,39)(H,34,38)(H,35,36,37)/b27-19-
• InChIKey: OGUSVGWYCPXONV-DIBXZPPDSA-N
• XLogP: 7.32
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.79
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 19303973) is N-[(Z)-3-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is Cc1sc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3cccs3)NC(=O)c3ccccc3)c2)nc1-c1ccccc1.

What is the InChIKey of N-[(Z)-3-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The InChIKey is OGUSVGWYCPXONV-DIBXZPPDSA-N. The full InChI is InChI=1S/C32H26N4O3S3/c1-21-29(22-10-4-2-5-11-22)36-32(42-21)35-28(37)20-41-25-15-8-14-24(18-25)33-31(39)27(19-26-16-9-17-40-26)34-30(38)23-12-6-3-7-13-23/h2-19H,20H2,1H3,(H,33,39)(H,34,38)(H,35,36,37)/b27-19-.

What are the key properties of N-[(Z)-3-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 610.79 g/mol, XLogP of 7.32, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19303973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).