4-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]benzoic acid

C13H14N2O2S — CID 59807342

IUPAC4-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]benzoic acid
SMILESCC(C)Nc1nc(-c2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C13H14N2O2S/c1-8(2)14-13-15-11(7-18-13)9-3-5-10(6-4-9)12(16)17/h3-8H,1-2H3,(H,14,15)(H,16,17)
InChIKeyUWHYXOJCLVNNEX-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.33
Rot. Bonds4

About 4-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]benzoic acid

4-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]benzoic acid (PubChem CID 59807342) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 4-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]benzoic acid
PubChem CID59807342
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name4-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]benzoic acid
SMILESCC(C)Nc1nc(-c2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C13H14N2O2S/c1-8(2)14-13-15-11(7-18-13)9-3-5-10(6-4-9)12(16)17/h3-8H,1-2H3,(H,14,15)(H,16,17)
InChIKeyUWHYXOJCLVNNEX-UHFFFAOYSA-N
XLogP3.33
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-hydrazinyl-1,3-thiazol-4-yl)benzoic acid
CID 7174481
4-(4-iodophenyl)-N-propan-2-yl-1,3-thiazol-2-amine
CID 103601292
4-(4-chlorophenyl)-N-propan-2-yl-1,3-thiazol-2-amine
CID 8878374
4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid
CID 877536
4-[2-(2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid
CID 58256826
4-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 23889662
4-(3,4-dimethylphenyl)-N-propan-2-yl-1,3-thiazol-2-amine
CID 8878327
4-[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-4-yl]benzoic acid
CID 58256969
4-[[4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 10150294
2-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid
CID 43627750
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-propan-2-ylbenzamide
CID 4120073
N-[4-[2-[[(1R)-1-phenylethyl]amino]-1,3-thiazol-4-yl]phenyl]acetamide
CID 2560713

Frequently Asked Questions

What is the IUPAC name of 4-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 4-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]benzoic acid (CID 59807342) is 4-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 4-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]benzoic acid is CC(C)Nc1nc(-c2ccc(C(=O)O)cc2)cs1.
What is the InChIKey of 4-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is UWHYXOJCLVNNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-8(2)14-13-15-11(7-18-13)9-3-5-10(6-4-9)12(16)17/h3-8H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]benzoic acid?
4-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 262.33 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 59807342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).