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

C15H17NO3S — CID 116732299

IUPAC3-[2-(1-methoxy-2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid
SMILESCOC(c1nc(-c2cccc(C(=O)O)c2)cs1)C(C)C
InChIInChI=1S/C15H17NO3S/c1-9(2)13(19-3)14-16-12(8-20-14)10-5-4-6-11(7-10)15(17)18/h4-9,13H,1-3H3,(H,17,18)
InChIKeyMRRWHXPXLPHPAY-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.85
Rot. Bonds5

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

3-[2-(1-methoxy-2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid (PubChem CID 116732299) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-[2-(1-methoxy-2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(1-methoxy-2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid
PubChem CID116732299
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name3-[2-(1-methoxy-2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid
SMILESCOC(c1nc(-c2cccc(C(=O)O)c2)cs1)C(C)C
InChIInChI=1S/C15H17NO3S/c1-9(2)13(19-3)14-16-12(8-20-14)10-5-4-6-11(7-10)15(17)18/h4-9,13H,1-3H3,(H,17,18)
InChIKeyMRRWHXPXLPHPAY-UHFFFAOYSA-N
XLogP3.85
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-(1-methoxy-2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-(2-propan-2-yl-1,3-thiazol-4-yl)benzoic acid
CID 55165398
4-(3-carboxyphenyl)-1,3-thiazole-2-carboxylic acid
CID 18548742
3-[2-[(3,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzoic acid
CID 46948691
3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoic acid
CID 71454260
4-[[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid
CID 83967623
4-[hydroxy-[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 58127709
3-[2-(azepan-1-yl)-1,3-thiazol-4-yl]benzoic acid
CID 79156493
3-methyl-2-(4-phenyl-1,3-thiazol-2-yl)butanoic acid
CID 116967222
5-[2-(1-ethoxy-2-methylpropyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
CID 116705248
3-methoxy-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]benzamide
CID 21358404
3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid
CID 118075231
4-[2-(1-methoxybutyl)-1,3-thiazol-4-yl]benzoic acid
CID 116732286

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methoxy-2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 3-[2-(1-methoxy-2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid (CID 116732299) is 3-[2-(1-methoxy-2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[2-(1-methoxy-2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 3-[2-(1-methoxy-2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid is COC(c1nc(-c2cccc(C(=O)O)c2)cs1)C(C)C.
What is the InChIKey of 3-[2-(1-methoxy-2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is MRRWHXPXLPHPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-9(2)13(19-3)14-16-12(8-20-14)10-5-4-6-11(7-10)15(17)18/h4-9,13H,1-3H3,(H,17,18).
What are the key properties of 3-[2-(1-methoxy-2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid?
3-[2-(1-methoxy-2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 291.37 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methoxy-2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 116732299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).