methyl 2-amino-3-methyl-5-(1,3-oxazol-2-ylsulfanyl)benzoate

C12H12N2O3S — CID 106921336

IUPACmethyl 2-amino-3-methyl-5-(1,3-oxazol-2-ylsulfanyl)benzoate
SMILESCOC(=O)c1cc(Sc2ncco2)cc(C)c1N
InChIInChI=1S/C12H12N2O3S/c1-7-5-8(18-12-14-3-4-17-12)6-9(10(7)13)11(15)16-2/h3-6H,13H2,1-2H3
InChIKeyCKASZFQHXUMQQF-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.50
Rot. Bonds3

About methyl 2-amino-3-methyl-5-(1,3-oxazol-2-ylsulfanyl)benzoate

methyl 2-amino-3-methyl-5-(1,3-oxazol-2-ylsulfanyl)benzoate (PubChem CID 106921336) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is methyl 2-amino-3-methyl-5-(1,3-oxazol-2-ylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-methyl-5-(1,3-oxazol-2-ylsulfanyl)benzoate
PubChem CID106921336
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Namemethyl 2-amino-3-methyl-5-(1,3-oxazol-2-ylsulfanyl)benzoate
SMILESCOC(=O)c1cc(Sc2ncco2)cc(C)c1N
InChIInChI=1S/C12H12N2O3S/c1-7-5-8(18-12-14-3-4-17-12)6-9(10(7)13)11(15)16-2/h3-6H,13H2,1-2H3
InChIKeyCKASZFQHXUMQQF-UHFFFAOYSA-N
XLogP2.50
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 2-amino-3-methyl-5-(1,3-oxazol-2-ylsulfanyl)benzoate 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

2-Amino-3-fluoro-6-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106921117
Ethyl 2-amino-4-fluoro-5-(1,3-oxazol-2-ylsulfanyl)benzoate
CID 106924110
2-Amino-4-fluoro-5-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106924115
2-Amino-4-fluoro-5-(1,3-oxazol-2-ylsulfanyl)benzamide
CID 106924119
Methyl 2-amino-4-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate
CID 106924132
Ethyl 2-amino-4-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate
CID 106924142
4-Fluoro-2-nitro-5-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 113893284
Methyl 2-amino-4-fluoro-5-(1,3-oxazol-2-ylsulfanyl)benzoate
CID 113893719
2-Nitro-5-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106921070
2-Nitro-3-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106921103
1-[2-Amino-5-(1,3-oxazol-2-ylsulfanyl)phenyl]ethanone
CID 106921317
Methyl 2-amino-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate
CID 106921495

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-methyl-5-(1,3-oxazol-2-ylsulfanyl)benzoate?
The IUPAC name of methyl 2-amino-3-methyl-5-(1,3-oxazol-2-ylsulfanyl)benzoate (CID 106921336) is methyl 2-amino-3-methyl-5-(1,3-oxazol-2-ylsulfanyl)benzoate.
What is the SMILES notation for methyl 2-amino-3-methyl-5-(1,3-oxazol-2-ylsulfanyl)benzoate?
The canonical SMILES for methyl 2-amino-3-methyl-5-(1,3-oxazol-2-ylsulfanyl)benzoate is COC(=O)c1cc(Sc2ncco2)cc(C)c1N.
What is the InChIKey of methyl 2-amino-3-methyl-5-(1,3-oxazol-2-ylsulfanyl)benzoate?
The InChIKey is CKASZFQHXUMQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-7-5-8(18-12-14-3-4-17-12)6-9(10(7)13)11(15)16-2/h3-6H,13H2,1-2H3.
What are the key properties of methyl 2-amino-3-methyl-5-(1,3-oxazol-2-ylsulfanyl)benzoate?
methyl 2-amino-3-methyl-5-(1,3-oxazol-2-ylsulfanyl)benzoate has a molecular weight of 264.31 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-methyl-5-(1,3-oxazol-2-ylsulfanyl)benzoate is sourced from PubChem (CID 106921336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).