4-[3-(2-benzyl-4-methyl-1,3-thiazol-5-yl)phenyl]-2-hydroxybenzoic acid

C24H19NO3S — CID 162757175

IUPAC4-[3-(2-benzyl-4-methyl-1,3-thiazol-5-yl)phenyl]-2-hydroxybenzoic acid
SMILESCc1nc(Cc2ccccc2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C24H19NO3S/c1-15-23(29-22(25-15)12-16-6-3-2-4-7-16)19-9-5-8-17(13-19)18-10-11-20(24(27)28)21(26)14-18/h2-11,13-14,26H,12H2,1H3,(H,27,28)
InChIKeyVQKLHNAEHJFZNF-UHFFFAOYSA-N
MW401.49 g/mol
LogP5.78
Rot. Bonds5

About 4-[3-(2-benzyl-4-methyl-1,3-thiazol-5-yl)phenyl]-2-hydroxybenzoic acid

4-[3-(2-benzyl-4-methyl-1,3-thiazol-5-yl)phenyl]-2-hydroxybenzoic acid (PubChem CID 162757175) has the molecular formula C24H19NO3S and a molecular weight of 401.49 g/mol. Its IUPAC name is 4-[3-(2-benzyl-4-methyl-1,3-thiazol-5-yl)phenyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[3-(2-benzyl-4-methyl-1,3-thiazol-5-yl)phenyl]-2-hydroxybenzoic acid
PubChem CID162757175
Molecular FormulaC24H19NO3S
Molecular Weight401.49 g/mol
Exact Mass401.11
IUPAC Name4-[3-(2-benzyl-4-methyl-1,3-thiazol-5-yl)phenyl]-2-hydroxybenzoic acid
SMILESCc1nc(Cc2ccccc2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C24H19NO3S/c1-15-23(29-22(25-15)12-16-6-3-2-4-7-16)19-9-5-8-17(13-19)18-10-11-20(24(27)28)21(26)14-18/h2-11,13-14,26H,12H2,1H3,(H,27,28)
InChIKeyVQKLHNAEHJFZNF-UHFFFAOYSA-N
XLogP5.78
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-benzyl-4-methyl-1,3-thiazol-5-yl)phenyl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[3-(2-benzyl-4-methyl-1,3-thiazol-5-yl)phenyl]-2-hydroxybenzoic acid (CID 162757175) is 4-[3-(2-benzyl-4-methyl-1,3-thiazol-5-yl)phenyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[3-(2-benzyl-4-methyl-1,3-thiazol-5-yl)phenyl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[3-(2-benzyl-4-methyl-1,3-thiazol-5-yl)phenyl]-2-hydroxybenzoic acid is Cc1nc(Cc2ccccc2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1.
What is the InChIKey of 4-[3-(2-benzyl-4-methyl-1,3-thiazol-5-yl)phenyl]-2-hydroxybenzoic acid?
The InChIKey is VQKLHNAEHJFZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO3S/c1-15-23(29-22(25-15)12-16-6-3-2-4-7-16)19-9-5-8-17(13-19)18-10-11-20(24(27)28)21(26)14-18/h2-11,13-14,26H,12H2,1H3,(H,27,28).
What are the key properties of 4-[3-(2-benzyl-4-methyl-1,3-thiazol-5-yl)phenyl]-2-hydroxybenzoic acid?
4-[3-(2-benzyl-4-methyl-1,3-thiazol-5-yl)phenyl]-2-hydroxybenzoic acid has a molecular weight of 401.49 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-benzyl-4-methyl-1,3-thiazol-5-yl)phenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 162757175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).