2-[[5-methyl-2-(1,3-thiazol-2-yl)pyrazol-3-yl]amino]benzoic acid

C14H12N4O2S — CID 22320365

IUPAC2-[[5-methyl-2-(1,3-thiazol-2-yl)pyrazol-3-yl]amino]benzoic acid
SMILESCc1cc(Nc2ccccc2C(=O)O)n(-c2nccs2)n1
InChIInChI=1S/C14H12N4O2S/c1-9-8-12(18(17-9)14-15-6-7-21-14)16-11-5-3-2-4-10(11)13(19)20/h2-8,16H,1H3,(H,19,20)
InChIKeySYSYTEHUJYMLCU-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.08
Rot. Bonds4

About 2-[[5-methyl-2-(1,3-thiazol-2-yl)pyrazol-3-yl]amino]benzoic acid

2-[[5-methyl-2-(1,3-thiazol-2-yl)pyrazol-3-yl]amino]benzoic acid (PubChem CID 22320365) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-[[5-methyl-2-(1,3-thiazol-2-yl)pyrazol-3-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[5-methyl-2-(1,3-thiazol-2-yl)pyrazol-3-yl]amino]benzoic acid
PubChem CID22320365
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name2-[[5-methyl-2-(1,3-thiazol-2-yl)pyrazol-3-yl]amino]benzoic acid
SMILESCc1cc(Nc2ccccc2C(=O)O)n(-c2nccs2)n1
InChIInChI=1S/C14H12N4O2S/c1-9-8-12(18(17-9)14-15-6-7-21-14)16-11-5-3-2-4-10(11)13(19)20/h2-8,16H,1H3,(H,19,20)
InChIKeySYSYTEHUJYMLCU-UHFFFAOYSA-N
XLogP3.08
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-2-(1,3-thiazol-2-yl)pyrazol-3-yl]amino]benzoic acid?
The IUPAC name of 2-[[5-methyl-2-(1,3-thiazol-2-yl)pyrazol-3-yl]amino]benzoic acid (CID 22320365) is 2-[[5-methyl-2-(1,3-thiazol-2-yl)pyrazol-3-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[5-methyl-2-(1,3-thiazol-2-yl)pyrazol-3-yl]amino]benzoic acid?
The canonical SMILES for 2-[[5-methyl-2-(1,3-thiazol-2-yl)pyrazol-3-yl]amino]benzoic acid is Cc1cc(Nc2ccccc2C(=O)O)n(-c2nccs2)n1.
What is the InChIKey of 2-[[5-methyl-2-(1,3-thiazol-2-yl)pyrazol-3-yl]amino]benzoic acid?
The InChIKey is SYSYTEHUJYMLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-9-8-12(18(17-9)14-15-6-7-21-14)16-11-5-3-2-4-10(11)13(19)20/h2-8,16H,1H3,(H,19,20).
What are the key properties of 2-[[5-methyl-2-(1,3-thiazol-2-yl)pyrazol-3-yl]amino]benzoic acid?
2-[[5-methyl-2-(1,3-thiazol-2-yl)pyrazol-3-yl]amino]benzoic acid has a molecular weight of 300.34 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-2-(1,3-thiazol-2-yl)pyrazol-3-yl]amino]benzoic acid is sourced from PubChem (CID 22320365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).