(E)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(4-methylpentoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

C27H27F3N2O4S — CID 23119418

About (E)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(4-methylpentoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

(E)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(4-methylpentoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 23119418) has the molecular formula C27H27F3N2O4S and a molecular weight of 532.58 g/mol. Its IUPAC name is (E)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(4-methylpentoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(4-methylpentoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 23119418
• Molecular Formula: C27H27F3N2O4S
• Molecular Weight: 532.58 g/mol
• Exact Mass: 532.16
• IUPAC Name: (E)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(4-methylpentoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• SMILES: C/C(=C\c1c(F)cc(C(=O)Nc2nc(-c3cccc(COCCCC(C)C)c3F)cs2)cc1F)C(=O)O
• InChI: InChI=1S/C27H27F3N2O4S/c1-15(2)6-5-9-36-13-17-7-4-8-19(24(17)30)23-14-37-27(31-23)32-25(33)18-11-21(28)20(22(29)12-18)10-16(3)26(34)35/h4,7-8,10-12,14-15H,5-6,9,13H2,1-3H3,(H,34,35)(H,31,32,33)/b16-10+
• InChIKey: GNPGMIDKLHVFLU-MHWRWJLKSA-N
• XLogP: 6.92
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(4-methylpentoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The IUPAC name of (E)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(4-methylpentoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 23119418) is (E)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(4-methylpentoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

What is the SMILES notation for (E)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(4-methylpentoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

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

What is the InChIKey of (E)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(4-methylpentoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The InChIKey is GNPGMIDKLHVFLU-MHWRWJLKSA-N. The full InChI is InChI=1S/C27H27F3N2O4S/c1-15(2)6-5-9-36-13-17-7-4-8-19(24(17)30)23-14-37-27(31-23)32-25(33)18-11-21(28)20(22(29)12-18)10-16(3)26(34)35/h4,7-8,10-12,14-15H,5-6,9,13H2,1-3H3,(H,34,35)(H,31,32,33)/b16-10+.

What are the key properties of (E)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(4-methylpentoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

(E)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(4-methylpentoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 532.58 g/mol, XLogP of 6.92, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(4-methylpentoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 23119418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).