3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)benzoic acid

C14H15NO2S — CID 116885597

IUPAC3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)benzoic acid
SMILESCc1nc(C(C)C)sc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C14H15NO2S/c1-8(2)13-15-9(3)12(18-13)10-5-4-6-11(7-10)14(16)17/h4-8H,1-3H3,(H,16,17)
InChIKeyDGNYYYBQITUEAW-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.94
Rot. Bonds3

About 3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)benzoic acid

3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)benzoic acid (PubChem CID 116885597) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)benzoic acid.

Molecular Properties

Compound Name3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)benzoic acid
PubChem CID116885597
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)benzoic acid
SMILESCc1nc(C(C)C)sc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C14H15NO2S/c1-8(2)13-15-9(3)12(18-13)10-5-4-6-11(7-10)14(16)17/h4-8H,1-3H3,(H,16,17)
InChIKeyDGNYYYBQITUEAW-UHFFFAOYSA-N
XLogP3.94
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-propan-2-yl-1,3-thiazol-4-yl)benzoic acid
CID 55165398
3-(2-methyl-1,3-thiazol-5-yl)benzoic acid
CID 68846285
3-(2,6-dimethyl-4-pyridinyl)benzoic acid
CID 22317581
5-(3-chloro-4-methylphenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid
CID 106819575
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-(5-methyl-1,3-thiazol-2-yl)benzoic acid
CID 54594926
5-(4-bromo-3-methylphenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid
CID 106510943
2-butan-2-yl-5-(3-fluorophenyl)-4-methyl-1,3-thiazole
CID 90707689
3-(3,6-dimethylpyrazin-2-yl)benzoic acid
CID 118227401
3-(6-bromo-3-methyl-2-pyridinyl)benzoic acid
CID 131988791
3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid
CID 163197733
3-[2-(1-methoxy-2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid
CID 116732299

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)benzoic acid?
The IUPAC name of 3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)benzoic acid (CID 116885597) is 3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)benzoic acid.
What is the SMILES notation for 3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)benzoic acid?
The canonical SMILES for 3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)benzoic acid is Cc1nc(C(C)C)sc1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)benzoic acid?
The InChIKey is DGNYYYBQITUEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-8(2)13-15-9(3)12(18-13)10-5-4-6-11(7-10)14(16)17/h4-8H,1-3H3,(H,16,17).
What are the key properties of 3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)benzoic acid?
3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)benzoic acid has a molecular weight of 261.35 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)benzoic acid is sourced from PubChem (CID 116885597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).