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

C33H26Cl2N4O4S2 — CID 19319314

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

N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19319314) has the molecular formula C33H26Cl2N4O4S2 and a molecular weight of 677.64 g/mol. Its IUPAC name is N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19319314
• Molecular Formula: C33H26Cl2N4O4S2
• Molecular Weight: 677.64 g/mol
• Exact Mass: 676.08
• IUPAC Name: N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc2nc(NC(=O)C(C)Sc3cccc(NC(=O)/C(=C\c4cccc(Cl)c4Cl)NC(=O)c4ccccc4)c3)sc2c1
• InChI: InChI=1S/C33H26Cl2N4O4S2/c1-19(30(40)39-33-38-26-15-14-23(43-2)18-28(26)45-33)44-24-12-7-11-22(17-24)36-32(42)27(16-21-10-6-13-25(34)29(21)35)37-31(41)20-8-4-3-5-9-20/h3-19H,1-2H3,(H,36,42)(H,37,41)(H,38,39,40)/b27-16+
• InChIKey: YMLJXAJWRNJBMY-JVWAILMASA-N
• XLogP: 8.14
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.64
LogP ≤ 5	8.14
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-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19319314) is N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

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

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

The InChIKey is YMLJXAJWRNJBMY-JVWAILMASA-N. The full InChI is InChI=1S/C33H26Cl2N4O4S2/c1-19(30(40)39-33-38-26-15-14-23(43-2)18-28(26)45-33)44-24-12-7-11-22(17-24)36-32(42)27(16-21-10-6-13-25(34)29(21)35)37-31(41)20-8-4-3-5-9-20/h3-19H,1-2H3,(H,36,42)(H,37,41)(H,38,39,40)/b27-16+.

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

N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 677.64 g/mol, XLogP of 8.14, 10 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-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19319314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).