(E)-3-[4-[[4-[3-(cyclobutylmethoxymethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid

C26H23F3N2O4S — CID 23119451

About (E)-3-[4-[[4-[3-(cyclobutylmethoxymethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid

(E)-3-[4-[[4-[3-(cyclobutylmethoxymethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid (PubChem CID 23119451) has the molecular formula C26H23F3N2O4S and a molecular weight of 516.54 g/mol. Its IUPAC name is (E)-3-[4-[[4-[3-(cyclobutylmethoxymethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[4-[3-(cyclobutylmethoxymethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid
• PubChem CID: 23119451
• Molecular Formula: C26H23F3N2O4S
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.13
• IUPAC Name: (E)-3-[4-[[4-[3-(cyclobutylmethoxymethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid
• SMILES: C/C(=C\c1c(F)cc(C(=O)Nc2nc(-c3cccc(COCC4CCC4)c3F)cs2)cc1F)C(=O)O
• InChI: InChI=1S/C26H23F3N2O4S/c1-14(25(33)34)8-19-20(27)9-17(10-21(19)28)24(32)31-26-30-22(13-36-26)18-7-3-6-16(23(18)29)12-35-11-15-4-2-5-15/h3,6-10,13,15H,2,4-5,11-12H2,1H3,(H,33,34)(H,30,31,32)/b14-8+
• InChIKey: NPERZPOQBMAMGM-RIYZIHGNSA-N
• XLogP: 6.28
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	6.28
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 (E)-3-[4-[[4-[3-(cyclobutylmethoxymethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[4-[3-(cyclobutylmethoxymethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid (CID 23119451) is (E)-3-[4-[[4-[3-(cyclobutylmethoxymethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[4-[3-(cyclobutylmethoxymethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[4-[3-(cyclobutylmethoxymethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid is C/C(=C\c1c(F)cc(C(=O)Nc2nc(-c3cccc(COCC4CCC4)c3F)cs2)cc1F)C(=O)O.

What is the InChIKey of (E)-3-[4-[[4-[3-(cyclobutylmethoxymethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid?

The InChIKey is NPERZPOQBMAMGM-RIYZIHGNSA-N. The full InChI is InChI=1S/C26H23F3N2O4S/c1-14(25(33)34)8-19-20(27)9-17(10-21(19)28)24(32)31-26-30-22(13-36-26)18-7-3-6-16(23(18)29)12-35-11-15-4-2-5-15/h3,6-10,13,15H,2,4-5,11-12H2,1H3,(H,33,34)(H,30,31,32)/b14-8+.

What are the key properties of (E)-3-[4-[[4-[3-(cyclobutylmethoxymethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid?

(E)-3-[4-[[4-[3-(cyclobutylmethoxymethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid has a molecular weight of 516.54 g/mol, XLogP of 6.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[4-[3-(cyclobutylmethoxymethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 23119451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).