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

C14H15NO2S — CID 58256826

IUPAC4-[2-(2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid
SMILESCC(C)Cc1nc(-c2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C14H15NO2S/c1-9(2)7-13-15-12(8-18-13)10-3-5-11(6-4-10)14(16)17/h3-6,8-9H,7H2,1-2H3,(H,16,17)
InChIKeyHEEJEXGWXVDSAH-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.71
Rot. Bonds4

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

4-[2-(2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid (PubChem CID 58256826) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 4-[2-(2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid
PubChem CID58256826
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name4-[2-(2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid
SMILESCC(C)Cc1nc(-c2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C14H15NO2S/c1-9(2)7-13-15-12(8-18-13)10-3-5-11(6-4-10)14(16)17/h3-6,8-9H,7H2,1-2H3,(H,16,17)
InChIKeyHEEJEXGWXVDSAH-UHFFFAOYSA-N
XLogP3.71
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 4-[2-(2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid (CID 58256826) is 4-[2-(2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-(2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 4-[2-(2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid is CC(C)Cc1nc(-c2ccc(C(=O)O)cc2)cs1.
What is the InChIKey of 4-[2-(2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is HEEJEXGWXVDSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-9(2)7-13-15-12(8-18-13)10-3-5-11(6-4-10)14(16)17/h3-6,8-9H,7H2,1-2H3,(H,16,17).
What are the key properties of 4-[2-(2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid?
4-[2-(2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 261.35 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 58256826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).