(E)-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-(4-fluorophenyl)prop-2-enamide

C27H23FN2O3S — CID 108749601

About (E)-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-(4-fluorophenyl)prop-2-enamide

(E)-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 108749601) has the molecular formula C27H23FN2O3S and a molecular weight of 474.56 g/mol. Its IUPAC name is (E)-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-(4-fluorophenyl)prop-2-enamide
• PubChem CID: 108749601
• Molecular Formula: C27H23FN2O3S
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.14
• IUPAC Name: (E)-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-(4-fluorophenyl)prop-2-enamide
• SMILES: COc1ccc(-c2csc(-c3ccc(CNC(=O)/C=C/c4ccc(F)cc4)cc3)n2)cc1OC
• InChI: InChI=1S/C27H23FN2O3S/c1-32-24-13-10-21(15-25(24)33-2)23-17-34-27(30-23)20-8-3-19(4-9-20)16-29-26(31)14-7-18-5-11-22(28)12-6-18/h3-15,17H,16H2,1-2H3,(H,29,31)/b14-7+
• InChIKey: WBKSWAQBPFIFPO-VGOFMYFVSA-N
• XLogP: 5.96
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
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 (E)-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-(4-fluorophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-(4-fluorophenyl)prop-2-enamide (CID 108749601) is (E)-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-(4-fluorophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-(4-fluorophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-(4-fluorophenyl)prop-2-enamide is COc1ccc(-c2csc(-c3ccc(CNC(=O)/C=C/c4ccc(F)cc4)cc3)n2)cc1OC.

What is the InChIKey of (E)-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-(4-fluorophenyl)prop-2-enamide?

The InChIKey is WBKSWAQBPFIFPO-VGOFMYFVSA-N. The full InChI is InChI=1S/C27H23FN2O3S/c1-32-24-13-10-21(15-25(24)33-2)23-17-34-27(30-23)20-8-3-19(4-9-20)16-29-26(31)14-7-18-5-11-22(28)12-6-18/h3-15,17H,16H2,1-2H3,(H,29,31)/b14-7+.

What are the key properties of (E)-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-(4-fluorophenyl)prop-2-enamide?

(E)-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 474.56 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 108749601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).