N-[(Z)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide

C36H28N4O4S3 — CID 19320736

About N-[(Z)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (PubChem CID 19320736) has the molecular formula C36H28N4O4S3 and a molecular weight of 676.85 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-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-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19320736
• Molecular Formula: C36H28N4O4S3
• Molecular Weight: 676.85 g/mol
• Exact Mass: 676.13
• IUPAC Name: N-[(Z)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• SMILES: COc1ccc2nc(NC(=O)C(Sc3cccc(NC(=O)/C(=C/c4ccsc4)NC(=O)c4ccccc4)c3)c3ccccc3)sc2c1
• InChI: InChI=1S/C36H28N4O4S3/c1-44-27-15-16-29-31(21-27)47-36(39-29)40-35(43)32(24-9-4-2-5-10-24)46-28-14-8-13-26(20-28)37-34(42)30(19-23-17-18-45-22-23)38-33(41)25-11-6-3-7-12-25/h2-22,32H,1H3,(H,37,42)(H,38,41)(H,39,40,43)/b30-19-
• InChIKey: GZWNPTQNPCGRDU-FSGOGVSDSA-N
• XLogP: 8.25
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.85
LogP ≤ 5	8.25
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-[(6-methoxy-1,3-benzothiazol-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-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (CID 19320736) is N-[(Z)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-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-[(6-methoxy-1,3-benzothiazol-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-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is COc1ccc2nc(NC(=O)C(Sc3cccc(NC(=O)/C(=C/c4ccsc4)NC(=O)c4ccccc4)c3)c3ccccc3)sc2c1.

What is the InChIKey of N-[(Z)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The InChIKey is GZWNPTQNPCGRDU-FSGOGVSDSA-N. The full InChI is InChI=1S/C36H28N4O4S3/c1-44-27-15-16-29-31(21-27)47-36(39-29)40-35(43)32(24-9-4-2-5-10-24)46-28-14-8-13-26(20-28)37-34(42)30(19-23-17-18-45-22-23)38-33(41)25-11-6-3-7-12-25/h2-22,32H,1H3,(H,37,42)(H,38,41)(H,39,40,43)/b30-19-.

What are the key properties of N-[(Z)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 676.85 g/mol, XLogP of 8.25, 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-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19320736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).