3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]carbamoyl]benzoic acid

C16H18N2O3S — CID 97328440

IUPAC3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]carbamoyl]benzoic acid
SMILESCC[C@](C)(NC(=O)c1cccc(C(=O)O)c1)c1nc(C)cs1
InChIInChI=1S/C16H18N2O3S/c1-4-16(3,15-17-10(2)9-22-15)18-13(19)11-6-5-7-12(8-11)14(20)21/h5-9H,4H2,1-3H3,(H,18,19)(H,20,21)/t16-/m0/s1
InChIKeyMJZGIVIIGJTJOV-INIZCTEOSA-N
MW318.40 g/mol
LogP3.20
Rot. Bonds5

About 3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]carbamoyl]benzoic acid

3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]carbamoyl]benzoic acid (PubChem CID 97328440) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]carbamoyl]benzoic acid
PubChem CID97328440
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]carbamoyl]benzoic acid
SMILESCC[C@](C)(NC(=O)c1cccc(C(=O)O)c1)c1nc(C)cs1
InChIInChI=1S/C16H18N2O3S/c1-4-16(3,15-17-10(2)9-22-15)18-13(19)11-6-5-7-12(8-11)14(20)21/h5-9H,4H2,1-3H3,(H,18,19)(H,20,21)/t16-/m0/s1
InChIKeyMJZGIVIIGJTJOV-INIZCTEOSA-N
XLogP3.20
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]carbamoyl]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-(4-methyl-1,3-thiazol-2-yl)butan-2-ylsulfamoylmethyl]benzoic acid
CID 138001360
3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]benzamide
CID 97025274
3-fluoro-N-[2-(4-methyl-1,3-thiazol-2-yl)propan-2-yl]benzamide
CID 110472495
2-amino-N-[2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]acetamide
CID 119892020
2-amino-N-[2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]acetamide;dihydrochloride
CID 119892019
2-[(2R)-2-benzamidobutan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 124736642
2-(2-aminoethyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]-1,3-thiazole-4-carboxamide
CID 120647240
1-[3-(methoxymethyl)phenyl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]urea
CID 95981814
2-methyl-3-(methylamino)-N-[2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]propanamide
CID 119892016
2-[2-(4-methyl-1,3-thiazol-2-yl)butan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119186173
2-[[(2R)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]amino]-N-phenylacetamide
CID 95903901
N-[3-[[2-(4-methyl-1,3-thiazol-2-yl)butan-2-ylamino]methyl]phenyl]acetamide
CID 71986458

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]carbamoyl]benzoic acid (CID 97328440) is 3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]carbamoyl]benzoic acid is CC[C@](C)(NC(=O)c1cccc(C(=O)O)c1)c1nc(C)cs1.
What is the InChIKey of 3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]carbamoyl]benzoic acid?
The InChIKey is MJZGIVIIGJTJOV-INIZCTEOSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-4-16(3,15-17-10(2)9-22-15)18-13(19)11-6-5-7-12(8-11)14(20)21/h5-9H,4H2,1-3H3,(H,18,19)(H,20,21)/t16-/m0/s1.
What are the key properties of 3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]carbamoyl]benzoic acid?
3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]carbamoyl]benzoic acid has a molecular weight of 318.40 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 97328440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).