2-[5-methyl-4-(3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid

C12H10N2O5S — CID 43286885

IUPAC2-[5-methyl-4-(3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid
SMILESCc1sc(=O)n(CC(=O)O)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H10N2O5S/c1-7-11(13(6-10(15)16)12(17)20-7)8-3-2-4-9(5-8)14(18)19/h2-5H,6H2,1H3,(H,15,16)
InChIKeyHXRCIJIDRCWXTG-UHFFFAOYSA-N
MW294.29 g/mol
LogP1.88
Rot. Bonds4

About 2-[5-methyl-4-(3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid

2-[5-methyl-4-(3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid (PubChem CID 43286885) has the molecular formula C12H10N2O5S and a molecular weight of 294.29 g/mol. Its IUPAC name is 2-[5-methyl-4-(3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-methyl-4-(3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid
PubChem CID43286885
Molecular FormulaC12H10N2O5S
Molecular Weight294.29 g/mol
Exact Mass294.03
IUPAC Name2-[5-methyl-4-(3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid
SMILESCc1sc(=O)n(CC(=O)O)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H10N2O5S/c1-7-11(13(6-10(15)16)12(17)20-7)8-3-2-4-9(5-8)14(18)19/h2-5H,6H2,1H3,(H,15,16)
InChIKeyHXRCIJIDRCWXTG-UHFFFAOYSA-N
XLogP1.88
TPSA102.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[5-methyl-4-(3-nitrophenyl)-2-oxo-1,3-thiazol-3-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

acetic acid;2-[2-methyl-3-(3-nitrophenyl)indol-1-yl]acetic acid
CID 70182591
2-[4-(3-nitrophenyl)phenyl]acetic acid
CID 82039210
2-[3-(carboxymethyl)-5-nitro-2-oxobenzimidazol-1-yl]acetic acid
CID 50874383
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
1-methyl-2-(3-nitrophenyl)imidazol-4-ol
CID 106952341
6-(3-nitrophenyl)-2-oxo-1-propylpyridine-3-carboxylic acid
CID 82099816
2,4-dimethyl-5-(3-nitrophenyl)thiophen-3-amine
CID 53443585
2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid;methanol
CID 158238008
2-[3-(3-nitrophenyl)-6-oxo-1H-pyridazin-5-yl]acetic acid
CID 82446435
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
formic acid;1-nitro-3-phenylbenzene
CID 158057338
1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid
CID 20848754

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-(3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid?
The IUPAC name of 2-[5-methyl-4-(3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid (CID 43286885) is 2-[5-methyl-4-(3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-methyl-4-(3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid?
The canonical SMILES for 2-[5-methyl-4-(3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid is Cc1sc(=O)n(CC(=O)O)c1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[5-methyl-4-(3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid?
The InChIKey is HXRCIJIDRCWXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5S/c1-7-11(13(6-10(15)16)12(17)20-7)8-3-2-4-9(5-8)14(18)19/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 2-[5-methyl-4-(3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid?
2-[5-methyl-4-(3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid has a molecular weight of 294.29 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-(3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid is sourced from PubChem (CID 43286885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).