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

C21H17N3O3S — CID 162757263

IUPAC2-hydroxy-4-[3-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(Cn2cccn2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C21H17N3O3S/c1-13-20(28-19(23-13)12-24-9-3-8-22-24)16-5-2-4-14(10-16)15-6-7-17(21(26)27)18(25)11-15/h2-11,25H,12H2,1H3,(H,26,27)
InChIKeyZWMVDMFKRQXECQ-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.43
Rot. Bonds5

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

2-hydroxy-4-[3-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid (PubChem CID 162757263) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-hydroxy-4-[3-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[3-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid
PubChem CID162757263
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name2-hydroxy-4-[3-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(Cn2cccn2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C21H17N3O3S/c1-13-20(28-19(23-13)12-24-9-3-8-22-24)16-5-2-4-14(10-16)15-6-7-17(21(26)27)18(25)11-15/h2-11,25H,12H2,1H3,(H,26,27)
InChIKeyZWMVDMFKRQXECQ-UHFFFAOYSA-N
XLogP4.43
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[3-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid?
The IUPAC name of 2-hydroxy-4-[3-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid (CID 162757263) is 2-hydroxy-4-[3-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[3-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[3-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid is Cc1nc(Cn2cccn2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1.
What is the InChIKey of 2-hydroxy-4-[3-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid?
The InChIKey is ZWMVDMFKRQXECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-13-20(28-19(23-13)12-24-9-3-8-22-24)16-5-2-4-14(10-16)15-6-7-17(21(26)27)18(25)11-15/h2-11,25H,12H2,1H3,(H,26,27).
What are the key properties of 2-hydroxy-4-[3-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid?
2-hydroxy-4-[3-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid has a molecular weight of 391.45 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[3-[4-methyl-2-(pyrazol-1-ylmethyl)-1,3-thiazol-5-yl]phenyl]benzoic acid is sourced from PubChem (CID 162757263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).