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

C21H15FN2O3S2 — CID 162757283

IUPAC4-[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESCc1nc(Cc2ccccc2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C21H15FN2O3S2/c1-11-19(29-18(23-11)7-12-5-3-2-4-6-12)16-10-28-20(24-16)13-9-17(25)14(21(26)27)8-15(13)22/h2-6,8-10,25H,7H2,1H3,(H,26,27)
InChIKeyNERQZSWCURIGEH-UHFFFAOYSA-N
MW426.49 g/mol
LogP5.38
Rot. Bonds5

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

4-[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid (PubChem CID 162757283) has the molecular formula C21H15FN2O3S2 and a molecular weight of 426.49 g/mol. Its IUPAC name is 4-[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid
PubChem CID162757283
Molecular FormulaC21H15FN2O3S2
Molecular Weight426.49 g/mol
Exact Mass426.05
IUPAC Name4-[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESCc1nc(Cc2ccccc2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C21H15FN2O3S2/c1-11-19(29-18(23-11)7-12-5-3-2-4-6-12)16-10-28-20(24-16)13-9-17(25)14(21(26)27)8-15(13)22/h2-6,8-10,25H,7H2,1H3,(H,26,27)
InChIKeyNERQZSWCURIGEH-UHFFFAOYSA-N
XLogP5.38
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.49
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid?
The IUPAC name of 4-[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid (CID 162757283) is 4-[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid?
The canonical SMILES for 4-[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid is Cc1nc(Cc2ccccc2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1.
What is the InChIKey of 4-[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid?
The InChIKey is NERQZSWCURIGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O3S2/c1-11-19(29-18(23-11)7-12-5-3-2-4-6-12)16-10-28-20(24-16)13-9-17(25)14(21(26)27)8-15(13)22/h2-6,8-10,25H,7H2,1H3,(H,26,27).
What are the key properties of 4-[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid?
4-[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid has a molecular weight of 426.49 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid is sourced from PubChem (CID 162757283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).