2-[3-cyano-5-deuterio-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C19H11F3N2O3S — CID 77107454

About 2-[3-cyano-5-deuterio-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[3-cyano-5-deuterio-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 77107454) has the molecular formula C19H11F3N2O3S and a molecular weight of 405.38 g/mol. Its IUPAC name is 2-[3-cyano-5-deuterio-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-cyano-5-deuterio-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
• PubChem CID: 77107454
• Molecular Formula: C19H11F3N2O3S
• Molecular Weight: 405.38 g/mol
• Exact Mass: 405.05
• IUPAC Name: 2-[3-cyano-5-deuterio-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
• SMILES: [2H]c1cc(-c2nc(C)c(C(=O)O)s2)cc(C#N)c1-c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C19H11F3N2O3S/c1-10-16(18(25)26)28-17(24-10)12-4-7-15(13(8-12)9-23)11-2-5-14(6-3-11)27-19(20,21)22/h2-8H,1H3,(H,25,26)/i7D
• InChIKey: NETSSOPALGCBPJ-WHRKIXHSSA-N
• XLogP: 5.25
• TPSA: 83.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.38
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-5-deuterio-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 2-[3-cyano-5-deuterio-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 77107454) is 2-[3-cyano-5-deuterio-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 2-[3-cyano-5-deuterio-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 2-[3-cyano-5-deuterio-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is [2H]c1cc(-c2nc(C)c(C(=O)O)s2)cc(C#N)c1-c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of 2-[3-cyano-5-deuterio-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?

The InChIKey is NETSSOPALGCBPJ-WHRKIXHSSA-N. The full InChI is InChI=1S/C19H11F3N2O3S/c1-10-16(18(25)26)28-17(24-10)12-4-7-15(13(8-12)9-23)11-2-5-14(6-3-11)27-19(20,21)22/h2-8H,1H3,(H,25,26)/i7D.

What are the key properties of 2-[3-cyano-5-deuterio-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?

2-[3-cyano-5-deuterio-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 405.38 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-5-deuterio-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 77107454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).