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

C45H33ClN4O3S2 — CID 22192729

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

N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 22192729) has the molecular formula C45H33ClN4O3S2 and a molecular weight of 777.37 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 22192729
• Molecular Formula: C45H33ClN4O3S2
• Molecular Weight: 777.37 g/mol
• Exact Mass: 776.17
• IUPAC Name: N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(SC(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c2ccccc2)cc1)/C(=C/c1ccc(-c2ccccc2)cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C45H33ClN4O3S2/c46-36-22-20-33(21-23-36)40-29-54-45(49-40)50-44(53)41(34-12-6-2-7-13-34)55-38-26-24-37(25-27-38)47-43(52)39(48-42(51)35-14-8-3-9-15-35)28-30-16-18-32(19-17-30)31-10-4-1-5-11-31/h1-29,41H,(H,47,52)(H,48,51)(H,49,50,53)/b39-28-
• InChIKey: HYJIEQCCWNMSCM-WGSLGHPRSA-N
• XLogP: 11.01
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.37
LogP ≤ 5	11.01
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-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (CID 22192729) is N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c2ccccc2)cc1)/C(=C/c1ccc(-c2ccccc2)cc1)NC(=O)c1ccccc1.

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

The InChIKey is HYJIEQCCWNMSCM-WGSLGHPRSA-N. The full InChI is InChI=1S/C45H33ClN4O3S2/c46-36-22-20-33(21-23-36)40-29-54-45(49-40)50-44(53)41(34-12-6-2-7-13-34)55-38-26-24-37(25-27-38)47-43(52)39(48-42(51)35-14-8-3-9-15-35)28-30-16-18-32(19-17-30)31-10-4-1-5-11-31/h1-29,41H,(H,47,52)(H,48,51)(H,49,50,53)/b39-28-.

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

N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 777.37 g/mol, XLogP of 11.01, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22192729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).