2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid

C13H12N2O5S — CID 106920907

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid
SMILESCc1nc(SCc2cccc([N+](=O)[O-])c2C(=O)O)oc1C
InChIInChI=1S/C13H12N2O5S/c1-7-8(2)20-13(14-7)21-6-9-4-3-5-10(15(18)19)11(9)12(16)17/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyNWYBLBBOKQBKLK-UHFFFAOYSA-N
MW308.32 g/mol
LogP3.19
Rot. Bonds5

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid (PubChem CID 106920907) has the molecular formula C13H12N2O5S and a molecular weight of 308.32 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid
PubChem CID106920907
Molecular FormulaC13H12N2O5S
Molecular Weight308.32 g/mol
Exact Mass308.05
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid
SMILESCc1nc(SCc2cccc([N+](=O)[O-])c2C(=O)O)oc1C
InChIInChI=1S/C13H12N2O5S/c1-7-8(2)20-13(14-7)21-6-9-4-3-5-10(15(18)19)11(9)12(16)17/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyNWYBLBBOKQBKLK-UHFFFAOYSA-N
XLogP3.19
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 53.19
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-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic 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

5-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluoro-2-nitrobenzoic acid
CID 106921214
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluoro-5-nitrobenzoic acid
CID 106921230
2-[[4-(4-Nitrophenyl)-5-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 54246212
5-Methyl-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-4-carboxylic acid
CID 62235042
4-Methyl-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid
CID 65711436
4-Ethyl-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid
CID 104842432
2-Nitro-6-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
CID 106920733
2-[(4-Methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid
CID 106920833
3-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrobenzoic acid
CID 106921171
5-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrobenzoic acid
CID 106921198
3-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoic acid
CID 106921206
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzoic acid
CID 106921209

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid (CID 106920907) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid is Cc1nc(SCc2cccc([N+](=O)[O-])c2C(=O)O)oc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid?
The InChIKey is NWYBLBBOKQBKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c1-7-8(2)20-13(14-7)21-6-9-4-3-5-10(15(18)19)11(9)12(16)17/h3-5H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid has a molecular weight of 308.32 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitrobenzoic acid is sourced from PubChem (CID 106920907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).