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

C37H27ClN4O3S2 — CID 22191414

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

N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22191414) has the molecular formula C37H27ClN4O3S2 and a molecular weight of 675.24 g/mol. Its IUPAC name is N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22191414
• Molecular Formula: C37H27ClN4O3S2
• Molecular Weight: 675.24 g/mol
• Exact Mass: 674.12
• IUPAC Name: N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(CSc1ccc(NC(=O)/C(=C/c2cccc(Cl)c2)NC(=O)c2ccccc2)cc1)Nc1nc(-c2ccc3ccccc3c2)cs1
• InChI: InChI=1S/C37H27ClN4O3S2/c38-29-12-6-7-24(19-29)20-32(40-35(44)26-9-2-1-3-10-26)36(45)39-30-15-17-31(18-16-30)46-23-34(43)42-37-41-33(22-47-37)28-14-13-25-8-4-5-11-27(25)21-28/h1-22H,23H2,(H,39,45)(H,40,44)(H,41,42,43)/b32-20-
• InChIKey: ZNXQVFMVVPFRAP-RGXNXFOYSA-N
• XLogP: 8.76
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.24
LogP ≤ 5	8.76
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-(3-chlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22191414) is N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is O=C(CSc1ccc(NC(=O)/C(=C/c2cccc(Cl)c2)NC(=O)c2ccccc2)cc1)Nc1nc(-c2ccc3ccccc3c2)cs1.

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

The InChIKey is ZNXQVFMVVPFRAP-RGXNXFOYSA-N. The full InChI is InChI=1S/C37H27ClN4O3S2/c38-29-12-6-7-24(19-29)20-32(40-35(44)26-9-2-1-3-10-26)36(45)39-30-15-17-31(18-16-30)46-23-34(43)42-37-41-33(22-47-37)28-14-13-25-8-4-5-11-27(25)21-28/h1-22H,23H2,(H,39,45)(H,40,44)(H,41,42,43)/b32-20-.

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

N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 675.24 g/mol, XLogP of 8.76, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22191414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).