2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]acetic acid

C15H17NO5S — CID 46261099

IUPAC2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]acetic acid
SMILESCC1=C(c2ccc(C(C)C)cc2)S(=O)(=O)N(CC(=O)O)C1=O
InChIInChI=1S/C15H17NO5S/c1-9(2)11-4-6-12(7-5-11)14-10(3)15(19)16(8-13(17)18)22(14,20)21/h4-7,9H,8H2,1-3H3,(H,17,18)
InChIKeyWPKZAFFMIGBOQY-UHFFFAOYSA-N
MW323.37 g/mol
LogP1.80
Rot. Bonds4

About 2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]acetic acid

2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]acetic acid (PubChem CID 46261099) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is 2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]acetic acid
PubChem CID46261099
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Name2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]acetic acid
SMILESCC1=C(c2ccc(C(C)C)cc2)S(=O)(=O)N(CC(=O)O)C1=O
InChIInChI=1S/C15H17NO5S/c1-9(2)11-4-6-12(7-5-11)14-10(3)15(19)16(8-13(17)18)22(14,20)21/h4-7,9H,8H2,1-3H3,(H,17,18)
InChIKeyWPKZAFFMIGBOQY-UHFFFAOYSA-N
XLogP1.80
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]acetic 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

methyl [4-methyl-5-(4-methylphenyl)-1,1-dioxido-3-oxoisothiazol-2(3H)-yl]acetate
CID 3241145
[4-methyl-5-(4-methylphenyl)-1,1-dioxido-3-oxoisothiazol-2(3H)-yl]acetic acid
CID 3242875
2-(4-Methyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-2-yl)acetic acid
CID 45106365
[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxido-3-oxoisothiazol-2(3H)-yl]acetic acid
CID 46261098
2-[Butyl-[1-(4-methylphenyl)prop-2-enylsulfonyl]amino]acetic acid
CID 174357403
2-[methyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid
CID 43239772
[5-(2,5-dimethylphenyl)-4-methyl-1,1-dioxido-3-oxoisothiazol-2(3H)-yl]acetic acid
CID 53212611
2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-propylamino]acetic acid
CID 61012490
2-[2-Methylpropyl(2-phenylethylsulfonyl)amino]acetic acid
CID 63065017
2-[2-Phenylpropylsulfonyl(propan-2-yl)amino]acetic acid
CID 80686610
2-[2-Phenylpropylsulfonyl(prop-2-enyl)amino]acetic acid
CID 80686764
2-[Ethyl(2-phenylpropylsulfonyl)amino]acetic acid
CID 80686838

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]acetic acid?
The IUPAC name of 2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]acetic acid (CID 46261099) is 2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]acetic acid.
What is the SMILES notation for 2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]acetic acid?
The canonical SMILES for 2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]acetic acid is CC1=C(c2ccc(C(C)C)cc2)S(=O)(=O)N(CC(=O)O)C1=O.
What is the InChIKey of 2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]acetic acid?
The InChIKey is WPKZAFFMIGBOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5S/c1-9(2)11-4-6-12(7-5-11)14-10(3)15(19)16(8-13(17)18)22(14,20)21/h4-7,9H,8H2,1-3H3,(H,17,18).
What are the key properties of 2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]acetic acid?
2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]acetic acid has a molecular weight of 323.37 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1,1,3-trioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-2-yl]acetic acid is sourced from PubChem (CID 46261099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).