N-[(Z)-3-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C39H29ClN4O3S2 — CID 19301978

About N-[(Z)-3-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 19301978) has the molecular formula C39H29ClN4O3S2 and a molecular weight of 701.27 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• PubChem CID: 19301978
• Molecular Formula: C39H29ClN4O3S2
• Molecular Weight: 701.27 g/mol
• Exact Mass: 700.14
• IUPAC Name: N-[(Z)-3-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c2ccccc2)c1)/C(=C/c1ccccc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C39H29ClN4O3S2/c40-30-21-19-27(20-22-30)34-25-48-39(43-34)44-38(47)35(28-13-6-2-7-14-28)49-32-18-10-17-31(24-32)41-37(46)33(23-26-11-4-1-5-12-26)42-36(45)29-15-8-3-9-16-29/h1-25,35H,(H,41,46)(H,42,45)(H,43,44,47)/b33-23-
• InChIKey: BEHIEDAVUCJSKI-SNCSUOKWSA-N
• XLogP: 9.35
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.27
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 19301978) is N-[(Z)-3-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c2ccccc2)c1)/C(=C/c1ccccc1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-3-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The InChIKey is BEHIEDAVUCJSKI-SNCSUOKWSA-N. The full InChI is InChI=1S/C39H29ClN4O3S2/c40-30-21-19-27(20-22-30)34-25-48-39(43-34)44-38(47)35(28-13-6-2-7-14-28)49-32-18-10-17-31(24-32)41-37(46)33(23-26-11-4-1-5-12-26)42-36(45)29-15-8-3-9-16-29/h1-25,35H,(H,41,46)(H,42,45)(H,43,44,47)/b33-23-.

What are the key properties of N-[(Z)-3-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 701.27 g/mol, XLogP of 9.35, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19301978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).