N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C34H29ClN4O4S2 — CID 19319134

About N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19319134) has the molecular formula C34H29ClN4O4S2 and a molecular weight of 657.22 g/mol. Its IUPAC name is N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19319134
• Molecular Formula: C34H29ClN4O4S2
• Molecular Weight: 657.22 g/mol
• Exact Mass: 656.13
• IUPAC Name: N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C/c2cccc(Cl)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1nc2ccc(OC)cc2s1
• InChI: InChI=1S/C34H29ClN4O4S2/c1-3-29(33(42)39-34-38-27-16-15-25(43-2)20-30(27)45-34)44-26-14-8-13-24(19-26)36-32(41)28(18-21-9-7-12-23(35)17-21)37-31(40)22-10-5-4-6-11-22/h4-20,29H,3H2,1-2H3,(H,36,41)(H,37,40)(H,38,39,42)/b28-18-
• InChIKey: AUMPONWYELFINZ-VEILYXNESA-N
• XLogP: 7.88
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.22
LogP ≤ 5	7.88
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)-1-(3-chlorophenyl)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19319134) is N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2cccc(Cl)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1nc2ccc(OC)cc2s1.

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

The InChIKey is AUMPONWYELFINZ-VEILYXNESA-N. The full InChI is InChI=1S/C34H29ClN4O4S2/c1-3-29(33(42)39-34-38-27-16-15-25(43-2)20-30(27)45-34)44-26-14-8-13-24(19-26)36-32(41)28(18-21-9-7-12-23(35)17-21)37-31(40)22-10-5-4-6-11-22/h4-20,29H,3H2,1-2H3,(H,36,41)(H,37,40)(H,38,39,42)/b28-18-.

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

N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 657.22 g/mol, XLogP of 7.88, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19319134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).