N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

C32H29FN2O5S — CID 22784394

About N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 22784394) has the molecular formula C32H29FN2O5S and a molecular weight of 572.66 g/mol. Its IUPAC name is N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 22784394
• Molecular Formula: C32H29FN2O5S
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.18
• IUPAC Name: N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1cc(OC)c(OC)cc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCc2ccccc2F)cc1
• InChI: InChI=1S/C32H29FN2O5S/c1-38-28-19-30(40-3)29(39-2)18-23(28)17-27(35-31(36)21-9-5-4-6-10-21)32(37)34-24-13-15-25(16-14-24)41-20-22-11-7-8-12-26(22)33/h4-19H,20H2,1-3H3,(H,34,37)(H,35,36)/b27-17-
• InChIKey: JQTUSHYOCVXFMS-PKAZHMFMSA-N
• XLogP: 6.55
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
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)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 22784394) is N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is COc1cc(OC)c(OC)cc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCc2ccccc2F)cc1.

What is the InChIKey of N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is JQTUSHYOCVXFMS-PKAZHMFMSA-N. The full InChI is InChI=1S/C32H29FN2O5S/c1-38-28-19-30(40-3)29(39-2)18-23(28)17-27(35-31(36)21-9-5-4-6-10-21)32(37)34-24-13-15-25(16-14-24)41-20-22-11-7-8-12-26(22)33/h4-19H,20H2,1-3H3,(H,34,37)(H,35,36)/b27-17-.

What are the key properties of N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 572.66 g/mol, XLogP of 6.55, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22784394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).