N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C30H22FN3O5S — CID 19301433

About N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19301433) has the molecular formula C30H22FN3O5S and a molecular weight of 555.59 g/mol. Its IUPAC name is N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19301433
• Molecular Formula: C30H22FN3O5S
• Molecular Weight: 555.59 g/mol
• Exact Mass: 555.13
• IUPAC Name: N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SCC(=O)c2cccc([N+](=O)[O-])c2)c1)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C30H22FN3O5S/c31-23-14-12-20(13-15-23)16-27(33-29(36)21-6-2-1-3-7-21)30(37)32-24-9-5-11-26(18-24)40-19-28(35)22-8-4-10-25(17-22)34(38)39/h1-18H,19H2,(H,32,37)(H,33,36)/b27-16-
• InChIKey: QANWVZBSPTZLKS-YUMHPJSZSA-N
• XLogP: 6.12
• TPSA: 118.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.59
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19301433) is N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1cccc(SCC(=O)c2cccc([N+](=O)[O-])c2)c1)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1.

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

The InChIKey is QANWVZBSPTZLKS-YUMHPJSZSA-N. The full InChI is InChI=1S/C30H22FN3O5S/c31-23-14-12-20(13-15-23)16-27(33-29(36)21-6-2-1-3-7-21)30(37)32-24-9-5-11-26(18-24)40-19-28(35)22-8-4-10-25(17-22)34(38)39/h1-18H,19H2,(H,32,37)(H,33,36)/b27-16-.

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

N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 555.59 g/mol, XLogP of 6.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19301433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).