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

C27H24N4O3S3 — CID 19320905

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

N-[(Z)-3-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 19320905) has the molecular formula C27H24N4O3S3 and a molecular weight of 548.72 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19320905
• Molecular Formula: C27H24N4O3S3
• Molecular Weight: 548.72 g/mol
• Exact Mass: 548.10
• IUPAC Name: N-[(Z)-3-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• SMILES: Cc1csc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C/c3cccs3)NC(=O)c3ccccc3)c2)n1
• InChI: InChI=1S/C27H24N4O3S3/c1-17-16-36-27(28-17)31-24(32)18(2)37-22-11-6-10-20(14-22)29-26(34)23(15-21-12-7-13-35-21)30-25(33)19-8-4-3-5-9-19/h3-16,18H,1-2H3,(H,29,34)(H,30,33)(H,28,31,32)/b23-15-
• InChIKey: FALVTABUUAEUFI-HAHDFKILSA-N
• XLogP: 6.04
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.72
LogP ≤ 5	6.04
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-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 19320905) is N-[(Z)-3-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is Cc1csc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C/c3cccs3)NC(=O)c3ccccc3)c2)n1.

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

The InChIKey is FALVTABUUAEUFI-HAHDFKILSA-N. The full InChI is InChI=1S/C27H24N4O3S3/c1-17-16-36-27(28-17)31-24(32)18(2)37-22-11-6-10-20(14-22)29-26(34)23(15-21-12-7-13-35-21)30-25(33)19-8-4-3-5-9-19/h3-16,18H,1-2H3,(H,29,34)(H,30,33)(H,28,31,32)/b23-15-.

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

N-[(Z)-3-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 548.72 g/mol, XLogP of 6.04, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19320905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).