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

C27H16F3N3O3S — CID 87684213

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

(E)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(2-pyridin-3-ylethynyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 87684213) has the molecular formula C27H16F3N3O3S and a molecular weight of 519.50 g/mol. Its IUPAC name is (E)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(2-pyridin-3-ylethynyl)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-(2-pyridin-3-ylethynyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 87684213
• Molecular Formula: C27H16F3N3O3S
• Molecular Weight: 519.50 g/mol
• Exact Mass: 519.09
• IUPAC Name: (E)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(2-pyridin-3-ylethynyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• SMILES: C/C(=C\c1c(F)cc(C(=O)Nc2nc(-c3cccc(C#Cc4cccnc4)c3F)cs2)cc1F)C(=O)O
• InChI: InChI=1S/C27H16F3N3O3S/c1-15(26(35)36)10-20-21(28)11-18(12-22(20)29)25(34)33-27-32-23(14-37-27)19-6-2-5-17(24(19)30)8-7-16-4-3-9-31-13-16/h2-6,9-14H,1H3,(H,35,36)(H,32,33,34)/b15-10+
• InChIKey: HOFQCORQARZBCZ-XNTDXEJSSA-N
• XLogP: 5.76
• TPSA: 92.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.50
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(2-pyridin-3-ylethynyl)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-(2-pyridin-3-ylethynyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 87684213) is (E)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(2-pyridin-3-ylethynyl)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-(2-pyridin-3-ylethynyl)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-(2-pyridin-3-ylethynyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is C/C(=C\c1c(F)cc(C(=O)Nc2nc(-c3cccc(C#Cc4cccnc4)c3F)cs2)cc1F)C(=O)O.

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

The InChIKey is HOFQCORQARZBCZ-XNTDXEJSSA-N. The full InChI is InChI=1S/C27H16F3N3O3S/c1-15(26(35)36)10-20-21(28)11-18(12-22(20)29)25(34)33-27-32-23(14-37-27)19-6-2-5-17(24(19)30)8-7-16-4-3-9-31-13-16/h2-6,9-14H,1H3,(H,35,36)(H,32,33,34)/b15-10+.

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

(E)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(2-pyridin-3-ylethynyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 519.50 g/mol, XLogP of 5.76, 5 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-(2-pyridin-3-ylethynyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 87684213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).