N-[(Z)-3-[3-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C37H28FN3O3S — CID 19300644

About N-[(Z)-3-[3-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19300644) has the molecular formula C37H28FN3O3S and a molecular weight of 613.71 g/mol. Its IUPAC name is N-[(Z)-3-[3-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19300644
• Molecular Formula: C37H28FN3O3S
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.18
• IUPAC Name: N-[(Z)-3-[3-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CC(Sc1cccc(NC(=O)/C(=C/c2ccc(F)cc2)NC(=O)c2ccccc2)c1)C(=O)n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C37H28FN3O3S/c1-24(37(44)41-33-16-7-5-14-30(33)31-15-6-8-17-34(31)41)45-29-13-9-12-28(23-29)39-36(43)32(22-25-18-20-27(38)21-19-25)40-35(42)26-10-3-2-4-11-26/h2-24H,1H3,(H,39,43)(H,40,42)/b32-22-
• InChIKey: DZKSRADUGGKGCW-JDCMOKTRSA-N
• XLogP: 8.16
• TPSA: 80.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	2
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-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19300644) is N-[(Z)-3-[3-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is CC(Sc1cccc(NC(=O)/C(=C/c2ccc(F)cc2)NC(=O)c2ccccc2)c1)C(=O)n1c2ccccc2c2ccccc21.

What is the InChIKey of N-[(Z)-3-[3-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is DZKSRADUGGKGCW-JDCMOKTRSA-N. The full InChI is InChI=1S/C37H28FN3O3S/c1-24(37(44)41-33-16-7-5-14-30(33)31-15-6-8-17-34(31)41)45-29-13-9-12-28(23-29)39-36(43)32(22-25-18-20-27(38)21-19-25)40-35(42)26-10-3-2-4-11-26/h2-24H,1H3,(H,39,43)(H,40,42)/b32-22-.

What are the key properties of N-[(Z)-3-[3-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 613.71 g/mol, XLogP of 8.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19300644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).