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

C43H31ClN4O3S2 — CID 19302265

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

N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19302265) has the molecular formula C43H31ClN4O3S2 and a molecular weight of 751.33 g/mol. Its IUPAC name is N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19302265
• Molecular Formula: C43H31ClN4O3S2
• Molecular Weight: 751.33 g/mol
• Exact Mass: 750.15
• IUPAC Name: N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)c2ccccc2)c1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C43H31ClN4O3S2/c44-34-22-18-28(19-23-34)24-37(46-40(49)31-13-5-2-6-14-31)41(50)45-35-16-9-17-36(26-35)53-39(30-11-3-1-4-12-30)42(51)48-43-47-38(27-52-43)33-21-20-29-10-7-8-15-32(29)25-33/h1-27,39H,(H,45,50)(H,46,49)(H,47,48,51)/b37-24-
• InChIKey: WOPFUXIYWOMYPR-PNEAAFPUSA-N
• XLogP: 10.50
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.33
LogP ≤ 5	10.50
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)-1-(4-chlorophenyl)-3-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19302265) is N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)c2ccccc2)c1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1.

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

The InChIKey is WOPFUXIYWOMYPR-PNEAAFPUSA-N. The full InChI is InChI=1S/C43H31ClN4O3S2/c44-34-22-18-28(19-23-34)24-37(46-40(49)31-13-5-2-6-14-31)41(50)45-35-16-9-17-36(26-35)53-39(30-11-3-1-4-12-30)42(51)48-43-47-38(27-52-43)33-21-20-29-10-7-8-15-32(29)25-33/h1-27,39H,(H,45,50)(H,46,49)(H,47,48,51)/b37-24-.

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

N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 751.33 g/mol, XLogP of 10.50, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19302265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).