3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylbenzoic acid

C16H19NO2S — CID 81476230

IUPAC3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C16H19NO2S/c1-10-5-6-11(15(18)19)7-12(10)8-14-17-13(9-20-14)16(2,3)4/h5-7,9H,8H2,1-4H3,(H,18,19)
InChIKeyDGWBNJVASCBPPY-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.04
Rot. Bonds3

About 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylbenzoic acid

3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylbenzoic acid (PubChem CID 81476230) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylbenzoic acid
PubChem CID81476230
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C16H19NO2S/c1-10-5-6-11(15(18)19)7-12(10)8-14-17-13(9-20-14)16(2,3)4/h5-7,9H,8H2,1-4H3,(H,18,19)
InChIKeyDGWBNJVASCBPPY-UHFFFAOYSA-N
XLogP4.04
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylbenzoic acid?
The IUPAC name of 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylbenzoic acid (CID 81476230) is 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1Cc1nc(C(C)(C)C)cs1.
What is the InChIKey of 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylbenzoic acid?
The InChIKey is DGWBNJVASCBPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-10-5-6-11(15(18)19)7-12(10)8-14-17-13(9-20-14)16(2,3)4/h5-7,9H,8H2,1-4H3,(H,18,19).
What are the key properties of 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylbenzoic acid?
3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylbenzoic acid has a molecular weight of 289.40 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylbenzoic acid is sourced from PubChem (CID 81476230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).