(E)-3-[4-[[4-[3-(2-cyclohexylethoxy)-2-methylphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid

C29H30F2N2O5S — CID 23119319

About (E)-3-[4-[[4-[3-(2-cyclohexylethoxy)-2-methylphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid

(E)-3-[4-[[4-[3-(2-cyclohexylethoxy)-2-methylphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid (PubChem CID 23119319) has the molecular formula C29H30F2N2O5S and a molecular weight of 556.63 g/mol. Its IUPAC name is (E)-3-[4-[[4-[3-(2-cyclohexylethoxy)-2-methylphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[4-[3-(2-cyclohexylethoxy)-2-methylphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid
• PubChem CID: 23119319
• Molecular Formula: C29H30F2N2O5S
• Molecular Weight: 556.63 g/mol
• Exact Mass: 556.18
• IUPAC Name: (E)-3-[4-[[4-[3-(2-cyclohexylethoxy)-2-methylphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid
• SMILES: CO/C(=C/c1c(F)cc(C(=O)Nc2nc(-c3cccc(OCCC4CCCCC4)c3C)cs2)cc1F)C(=O)O
• InChI: InChI=1S/C29H30F2N2O5S/c1-17-20(9-6-10-25(17)38-12-11-18-7-4-3-5-8-18)24-16-39-29(32-24)33-27(34)19-13-22(30)21(23(31)14-19)15-26(37-2)28(35)36/h6,9-10,13-16,18H,3-5,7-8,11-12H2,1-2H3,(H,35,36)(H,32,33,34)/b26-15+
• InChIKey: YRGSXQZTYVTROS-CVKSISIWSA-N
• XLogP: 7.07
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.63
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[4-[3-(2-cyclohexylethoxy)-2-methylphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[4-[3-(2-cyclohexylethoxy)-2-methylphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid (CID 23119319) is (E)-3-[4-[[4-[3-(2-cyclohexylethoxy)-2-methylphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid.

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

The canonical SMILES for (E)-3-[4-[[4-[3-(2-cyclohexylethoxy)-2-methylphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid is CO/C(=C/c1c(F)cc(C(=O)Nc2nc(-c3cccc(OCCC4CCCCC4)c3C)cs2)cc1F)C(=O)O.

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

The InChIKey is YRGSXQZTYVTROS-CVKSISIWSA-N. The full InChI is InChI=1S/C29H30F2N2O5S/c1-17-20(9-6-10-25(17)38-12-11-18-7-4-3-5-8-18)24-16-39-29(32-24)33-27(34)19-13-22(30)21(23(31)14-19)15-26(37-2)28(35)36/h6,9-10,13-16,18H,3-5,7-8,11-12H2,1-2H3,(H,35,36)(H,32,33,34)/b26-15+.

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

(E)-3-[4-[[4-[3-(2-cyclohexylethoxy)-2-methylphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid has a molecular weight of 556.63 g/mol, XLogP of 7.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[4-[3-(2-cyclohexylethoxy)-2-methylphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid is sourced from PubChem (CID 23119319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).