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

C32H26N4O4S3 — CID 19303754

About N-[(Z)-3-[3-[2-[[4-(3-methoxyphenyl)-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-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (PubChem CID 19303754) has the molecular formula C32H26N4O4S3 and a molecular weight of 626.79 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-[[4-(3-methoxyphenyl)-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-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19303754
• Molecular Formula: C32H26N4O4S3
• Molecular Weight: 626.79 g/mol
• Exact Mass: 626.11
• IUPAC Name: N-[(Z)-3-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(-c2csc(NC(=O)CSc3cccc(NC(=O)/C(=C/c4ccsc4)NC(=O)c4ccccc4)c3)n2)c1
• InChI: InChI=1S/C32H26N4O4S3/c1-40-25-11-5-9-23(16-25)28-19-43-32(35-28)36-29(37)20-42-26-12-6-10-24(17-26)33-31(39)27(15-21-13-14-41-18-21)34-30(38)22-7-3-2-4-8-22/h2-19H,20H2,1H3,(H,33,39)(H,34,38)(H,35,36,37)/b27-15-
• InChIKey: YOQLXAMFRFFJAC-DICXZTSXSA-N
• XLogP: 7.02
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.79
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[[4-(3-methoxyphenyl)-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-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (CID 19303754) is N-[(Z)-3-[3-[2-[[4-(3-methoxyphenyl)-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-[[4-(3-methoxyphenyl)-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-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is COc1cccc(-c2csc(NC(=O)CSc3cccc(NC(=O)/C(=C/c4ccsc4)NC(=O)c4ccccc4)c3)n2)c1.

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

The InChIKey is YOQLXAMFRFFJAC-DICXZTSXSA-N. The full InChI is InChI=1S/C32H26N4O4S3/c1-40-25-11-5-9-23(16-25)28-19-43-32(35-28)36-29(37)20-42-26-12-6-10-24(17-26)33-31(39)27(15-21-13-14-41-18-21)34-30(38)22-7-3-2-4-8-22/h2-19H,20H2,1H3,(H,33,39)(H,34,38)(H,35,36,37)/b27-15-.

What are the key properties of N-[(Z)-3-[3-[2-[[4-(3-methoxyphenyl)-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-[[4-(3-methoxyphenyl)-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 626.79 g/mol, XLogP of 7.02, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-[[4-(3-methoxyphenyl)-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 19303754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).