N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C38H28Cl2N4O4S2 — CID 19319368

About N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19319368) has the molecular formula C38H28Cl2N4O4S2 and a molecular weight of 739.71 g/mol. Its IUPAC name is N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19319368
• Molecular Formula: C38H28Cl2N4O4S2
• Molecular Weight: 739.71 g/mol
• Exact Mass: 738.09
• IUPAC Name: N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc2nc(NC(=O)C(Sc3cccc(NC(=O)/C(=C\c4cccc(Cl)c4Cl)NC(=O)c4ccccc4)c3)c3ccccc3)sc2c1
• InChI: InChI=1S/C38H28Cl2N4O4S2/c1-48-27-18-19-30-32(22-27)50-38(43-30)44-37(47)34(23-10-4-2-5-11-23)49-28-16-9-15-26(21-28)41-36(46)31(20-25-14-8-17-29(39)33(25)40)42-35(45)24-12-6-3-7-13-24/h2-22,34H,1H3,(H,41,46)(H,42,45)(H,43,44,47)/b31-20+
• InChIKey: UOOKDYJPKHUKKR-AJBULDERSA-N
• XLogP: 9.49
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.71
LogP ≤ 5	9.49
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-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19319368) is N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc2nc(NC(=O)C(Sc3cccc(NC(=O)/C(=C\c4cccc(Cl)c4Cl)NC(=O)c4ccccc4)c3)c3ccccc3)sc2c1.

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

The InChIKey is UOOKDYJPKHUKKR-AJBULDERSA-N. The full InChI is InChI=1S/C38H28Cl2N4O4S2/c1-48-27-18-19-30-32(22-27)50-38(43-30)44-37(47)34(23-10-4-2-5-11-23)49-28-16-9-15-26(21-28)41-36(46)31(20-25-14-8-17-29(39)33(25)40)42-35(45)24-12-6-3-7-13-24/h2-22,34H,1H3,(H,41,46)(H,42,45)(H,43,44,47)/b31-20+.

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

N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 739.71 g/mol, XLogP of 9.49, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19319368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).