2-hydroxy-4-[3-[4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid

C19H14F3NO3S — CID 162757217

IUPAC2-hydroxy-4-[3-[4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(CC(F)(F)F)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C19H14F3NO3S/c1-10-17(27-16(23-10)9-19(20,21)22)13-4-2-3-11(7-13)12-5-6-14(18(25)26)15(24)8-12/h2-8,24H,9H2,1H3,(H,25,26)
InChIKeyRKVUMSJEOBRNDU-UHFFFAOYSA-N
MW393.39 g/mol
LogP5.29
Rot. Bonds4

About 2-hydroxy-4-[3-[4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid

2-hydroxy-4-[3-[4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid (PubChem CID 162757217) has the molecular formula C19H14F3NO3S and a molecular weight of 393.39 g/mol. Its IUPAC name is 2-hydroxy-4-[3-[4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[3-[4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid
PubChem CID162757217
Molecular FormulaC19H14F3NO3S
Molecular Weight393.39 g/mol
Exact Mass393.06
IUPAC Name2-hydroxy-4-[3-[4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(CC(F)(F)F)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C19H14F3NO3S/c1-10-17(27-16(23-10)9-19(20,21)22)13-4-2-3-11(7-13)12-5-6-14(18(25)26)15(24)8-12/h2-8,24H,9H2,1H3,(H,25,26)
InChIKeyRKVUMSJEOBRNDU-UHFFFAOYSA-N
XLogP5.29
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.39
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[3-[4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid?
The IUPAC name of 2-hydroxy-4-[3-[4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid (CID 162757217) is 2-hydroxy-4-[3-[4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[3-[4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[3-[4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid is Cc1nc(CC(F)(F)F)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1.
What is the InChIKey of 2-hydroxy-4-[3-[4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid?
The InChIKey is RKVUMSJEOBRNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO3S/c1-10-17(27-16(23-10)9-19(20,21)22)13-4-2-3-11(7-13)12-5-6-14(18(25)26)15(24)8-12/h2-8,24H,9H2,1H3,(H,25,26).
What are the key properties of 2-hydroxy-4-[3-[4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid?
2-hydroxy-4-[3-[4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid has a molecular weight of 393.39 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[3-[4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid is sourced from PubChem (CID 162757217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).