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

C39H32N4O3S3 — CID 19303794

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

N-[(Z)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (PubChem CID 19303794) has the molecular formula C39H32N4O3S3 and a molecular weight of 700.91 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19303794
• Molecular Formula: C39H32N4O3S3
• Molecular Weight: 700.91 g/mol
• Exact Mass: 700.16
• IUPAC Name: N-[(Z)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(-c2nc(NC(=O)C(Sc3cccc(NC(=O)/C(=C/c4ccsc4)NC(=O)c4ccccc4)c3)c3ccccc3)sc2C)cc1
• InChI: InChI=1S/C39H32N4O3S3/c1-25-16-18-28(19-17-25)34-26(2)48-39(42-34)43-38(46)35(29-10-5-3-6-11-29)49-32-15-9-14-31(23-32)40-37(45)33(22-27-20-21-47-24-27)41-36(44)30-12-7-4-8-13-30/h3-24,35H,1-2H3,(H,40,45)(H,41,44)(H,42,43,46)/b33-22-
• InChIKey: VKUVZZDTSWNICO-NVMPUMLXSA-N
• XLogP: 9.37
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.91
LogP ≤ 5	9.37
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-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (CID 19303794) is N-[(Z)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is Cc1ccc(-c2nc(NC(=O)C(Sc3cccc(NC(=O)/C(=C/c4ccsc4)NC(=O)c4ccccc4)c3)c3ccccc3)sc2C)cc1.

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

The InChIKey is VKUVZZDTSWNICO-NVMPUMLXSA-N. The full InChI is InChI=1S/C39H32N4O3S3/c1-25-16-18-28(19-17-25)34-26(2)48-39(42-34)43-38(46)35(29-10-5-3-6-11-29)49-32-15-9-14-31(23-32)40-37(45)33(22-27-20-21-47-24-27)41-36(44)30-12-7-4-8-13-30/h3-24,35H,1-2H3,(H,40,45)(H,41,44)(H,42,43,46)/b33-22-.

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

N-[(Z)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 700.91 g/mol, XLogP of 9.37, 11 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-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19303794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).