N-[(Z)-3-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

C29H23ClN4O3S — CID 19312299

About N-[(Z)-3-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 19312299) has the molecular formula C29H23ClN4O3S and a molecular weight of 543.05 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19312299
• Molecular Formula: C29H23ClN4O3S
• Molecular Weight: 543.05 g/mol
• Exact Mass: 542.12
• IUPAC Name: N-[(Z)-3-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• SMILES: O=C(CSc1cccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)c1)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C29H23ClN4O3S/c30-22-11-13-23(14-12-22)32-27(35)19-38-25-10-4-9-24(17-25)33-29(37)26(16-20-6-5-15-31-18-20)34-28(36)21-7-2-1-3-8-21/h1-18H,19H2,(H,32,35)(H,33,37)(H,34,36)/b26-16-
• InChIKey: YAWBRBTYIPIKRE-QQXSKIMKSA-N
• XLogP: 5.88
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.05
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-chloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 19312299) is N-[(Z)-3-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is O=C(CSc1cccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)c1)Nc1ccc(Cl)cc1.

What is the InChIKey of N-[(Z)-3-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The InChIKey is YAWBRBTYIPIKRE-QQXSKIMKSA-N. The full InChI is InChI=1S/C29H23ClN4O3S/c30-22-11-13-23(14-12-22)32-27(35)19-38-25-10-4-9-24(17-25)33-29(37)26(16-20-6-5-15-31-18-20)34-28(36)21-7-2-1-3-8-21/h1-18H,19H2,(H,32,35)(H,33,37)(H,34,36)/b26-16-.

What are the key properties of N-[(Z)-3-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 543.05 g/mol, XLogP of 5.88, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19312299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).