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

C16H17NO4S — CID 94761334

IUPAC3-[2-[4-(carboxymethyl)-1,3-thiazol-2-yl]-2-methylpropyl]benzoic acid
SMILESCC(C)(Cc1cccc(C(=O)O)c1)c1nc(CC(=O)O)cs1
InChIInChI=1S/C16H17NO4S/c1-16(2,15-17-12(9-22-15)7-13(18)19)8-10-4-3-5-11(6-10)14(20)21/h3-6,9H,7-8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyVNSLHUDUACFTBC-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.99
Rot. Bonds6

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

3-[2-[4-(carboxymethyl)-1,3-thiazol-2-yl]-2-methylpropyl]benzoic acid (PubChem CID 94761334) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 3-[2-[4-(carboxymethyl)-1,3-thiazol-2-yl]-2-methylpropyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[4-(carboxymethyl)-1,3-thiazol-2-yl]-2-methylpropyl]benzoic acid
PubChem CID94761334
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name3-[2-[4-(carboxymethyl)-1,3-thiazol-2-yl]-2-methylpropyl]benzoic acid
SMILESCC(C)(Cc1cccc(C(=O)O)c1)c1nc(CC(=O)O)cs1
InChIInChI=1S/C16H17NO4S/c1-16(2,15-17-12(9-22-15)7-13(18)19)8-10-4-3-5-11(6-10)14(20)21/h3-6,9H,7-8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyVNSLHUDUACFTBC-UHFFFAOYSA-N
XLogP2.99
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 82155385
2-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]acetic acid
CID 84779358
2-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]acetic acid
CID 63892978
2-[2-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-1,3-thiazol-4-yl]ethanamine
CID 82155466
2-[1-(4-carboxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 82155372
3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzamide
CID 115591998
2-[2-(3-phenylpentan-3-yl)-1,3-thiazol-4-yl]acetic acid
CID 63081510
3-(2-methyl-2-phenoxypropyl)benzoic acid
CID 134350540
2-[2-[3-[[tert-butyl(ethyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 39159639
3-(2,2,2-trifluoroethyl)benzoic acid
CID 14087914
2-[2-[2-(3-methylphenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid
CID 80576799
3-[2-(4-methyl-1,3-thiazol-2-yl)butan-2-ylsulfamoylmethyl]benzoic acid
CID 138001360

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(carboxymethyl)-1,3-thiazol-2-yl]-2-methylpropyl]benzoic acid?
The IUPAC name of 3-[2-[4-(carboxymethyl)-1,3-thiazol-2-yl]-2-methylpropyl]benzoic acid (CID 94761334) is 3-[2-[4-(carboxymethyl)-1,3-thiazol-2-yl]-2-methylpropyl]benzoic acid.
What is the SMILES notation for 3-[2-[4-(carboxymethyl)-1,3-thiazol-2-yl]-2-methylpropyl]benzoic acid?
The canonical SMILES for 3-[2-[4-(carboxymethyl)-1,3-thiazol-2-yl]-2-methylpropyl]benzoic acid is CC(C)(Cc1cccc(C(=O)O)c1)c1nc(CC(=O)O)cs1.
What is the InChIKey of 3-[2-[4-(carboxymethyl)-1,3-thiazol-2-yl]-2-methylpropyl]benzoic acid?
The InChIKey is VNSLHUDUACFTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-16(2,15-17-12(9-22-15)7-13(18)19)8-10-4-3-5-11(6-10)14(20)21/h3-6,9H,7-8H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-[2-[4-(carboxymethyl)-1,3-thiazol-2-yl]-2-methylpropyl]benzoic acid?
3-[2-[4-(carboxymethyl)-1,3-thiazol-2-yl]-2-methylpropyl]benzoic acid has a molecular weight of 319.38 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(carboxymethyl)-1,3-thiazol-2-yl]-2-methylpropyl]benzoic acid is sourced from PubChem (CID 94761334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).