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

C30H25ClN4O3S — CID 19312225

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

N-[(Z)-3-[3-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 19312225) has the molecular formula C30H25ClN4O3S and a molecular weight of 557.08 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19312225
• Molecular Formula: C30H25ClN4O3S
• Molecular Weight: 557.08 g/mol
• Exact Mass: 556.13
• IUPAC Name: N-[(Z)-3-[3-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• SMILES: CC(Sc1cccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C30H25ClN4O3S/c1-20(28(36)34-26-15-6-5-14-25(26)31)39-24-13-7-12-23(18-24)33-30(38)27(17-21-9-8-16-32-19-21)35-29(37)22-10-3-2-4-11-22/h2-20H,1H3,(H,33,38)(H,34,36)(H,35,37)/b27-17-
• InChIKey: XTJGGMYMSKBFNO-PKAZHMFMSA-N
• XLogP: 6.26
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.08
LogP ≤ 5	6.26
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-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 19312225) is N-[(Z)-3-[3-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[3-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is CC(Sc1cccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1Cl.

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

The InChIKey is XTJGGMYMSKBFNO-PKAZHMFMSA-N. The full InChI is InChI=1S/C30H25ClN4O3S/c1-20(28(36)34-26-15-6-5-14-25(26)31)39-24-13-7-12-23(18-24)33-30(38)27(17-21-9-8-16-32-19-21)35-29(37)22-10-3-2-4-11-22/h2-20H,1H3,(H,33,38)(H,34,36)(H,35,37)/b27-17-.

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

N-[(Z)-3-[3-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 557.08 g/mol, XLogP of 6.26, 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-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19312225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).