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

C33H28N4O3S3 — CID 19303758

About N-[(Z)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]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-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (PubChem CID 19303758) has the molecular formula C33H28N4O3S3 and a molecular weight of 624.81 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]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-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19303758
• Molecular Formula: C33H28N4O3S3
• Molecular Weight: 624.81 g/mol
• Exact Mass: 624.13
• IUPAC Name: N-[(Z)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(-c2nc(NC(=O)CSc3cccc(NC(=O)/C(=C/c4ccsc4)NC(=O)c4ccccc4)c3)sc2C)cc1
• InChI: InChI=1S/C33H28N4O3S3/c1-21-11-13-24(14-12-21)30-22(2)43-33(37-30)36-29(38)20-42-27-10-6-9-26(18-27)34-32(40)28(17-23-15-16-41-19-23)35-31(39)25-7-4-3-5-8-25/h3-19H,20H2,1-2H3,(H,34,40)(H,35,39)(H,36,37,38)/b28-17-
• InChIKey: JRMQGRDAQXMFGC-QRQIAZFYSA-N
• XLogP: 7.63
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.81
LogP ≤ 5	7.63
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-oxoethyl]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-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (CID 19303758) is N-[(Z)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]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-oxoethyl]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-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is Cc1ccc(-c2nc(NC(=O)CSc3cccc(NC(=O)/C(=C/c4ccsc4)NC(=O)c4ccccc4)c3)sc2C)cc1.

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

The InChIKey is JRMQGRDAQXMFGC-QRQIAZFYSA-N. The full InChI is InChI=1S/C33H28N4O3S3/c1-21-11-13-24(14-12-21)30-22(2)43-33(37-30)36-29(38)20-42-27-10-6-9-26(18-27)34-32(40)28(17-23-15-16-41-19-23)35-31(39)25-7-4-3-5-8-25/h3-19H,20H2,1-2H3,(H,34,40)(H,35,39)(H,36,37,38)/b28-17-.

What are the key properties of N-[(Z)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]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-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 624.81 g/mol, XLogP of 7.63, 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-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19303758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).