methyl 3-amino-2-(1,3-benzoxazol-2-ylsulfanyl)benzoate

C15H12N2O3S — CID 115935922

IUPACmethyl 3-amino-2-(1,3-benzoxazol-2-ylsulfanyl)benzoate
SMILESCOC(=O)c1cccc(N)c1Sc1nc2ccccc2o1
InChIInChI=1S/C15H12N2O3S/c1-19-14(18)9-5-4-6-10(16)13(9)21-15-17-11-7-2-3-8-12(11)20-15/h2-8H,16H2,1H3
InChIKeyYZACPDWIZBRRST-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.35
Rot. Bonds3

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

methyl 3-amino-2-(1,3-benzoxazol-2-ylsulfanyl)benzoate (PubChem CID 115935922) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is methyl 3-amino-2-(1,3-benzoxazol-2-ylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(1,3-benzoxazol-2-ylsulfanyl)benzoate
PubChem CID115935922
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Namemethyl 3-amino-2-(1,3-benzoxazol-2-ylsulfanyl)benzoate
SMILESCOC(=O)c1cccc(N)c1Sc1nc2ccccc2o1
InChIInChI=1S/C15H12N2O3S/c1-19-14(18)9-5-4-6-10(16)13(9)21-15-17-11-7-2-3-8-12(11)20-15/h2-8H,16H2,1H3
InChIKeyYZACPDWIZBRRST-UHFFFAOYSA-N
XLogP3.35
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-amino-2-(1,3-benzoxazol-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

methyl 3-amino-2-(4-chlorophenyl)sulfanylbenzoate
CID 112579969
methyl 3-amino-2-(3,4-dichlorophenyl)sulfanylbenzoate
CID 115935997
methyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]-2-methylfuran-3-carboxylate
CID 7836099
methyl 3-amino-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoate
CID 112580023
methyl 2-(1,3-benzoxazol-2-yl)-1-oxo-3H-isoindole-4-carboxylate
CID 146198546
methyl 3-amino-2-benzylsulfanylbenzoate
CID 15430886
methyl 2-[2-(2-aminophenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate
CID 122415158
methyl 3-amino-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)benzoate
CID 115935930
methyl 3-amino-2-(oxetan-3-ylsulfanyl)benzoate
CID 112580220
4-amino-3-(1,3-benzoxazol-2-ylsulfanyl)benzamide
CID 63356630
methyl 4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]benzoate
CID 7836277
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-methoxy-N-methylbenzamide
CID 78776162

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(1,3-benzoxazol-2-ylsulfanyl)benzoate?
The IUPAC name of methyl 3-amino-2-(1,3-benzoxazol-2-ylsulfanyl)benzoate (CID 115935922) is methyl 3-amino-2-(1,3-benzoxazol-2-ylsulfanyl)benzoate.
What is the SMILES notation for methyl 3-amino-2-(1,3-benzoxazol-2-ylsulfanyl)benzoate?
The canonical SMILES for methyl 3-amino-2-(1,3-benzoxazol-2-ylsulfanyl)benzoate is COC(=O)c1cccc(N)c1Sc1nc2ccccc2o1.
What is the InChIKey of methyl 3-amino-2-(1,3-benzoxazol-2-ylsulfanyl)benzoate?
The InChIKey is YZACPDWIZBRRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-19-14(18)9-5-4-6-10(16)13(9)21-15-17-11-7-2-3-8-12(11)20-15/h2-8H,16H2,1H3.
What are the key properties of methyl 3-amino-2-(1,3-benzoxazol-2-ylsulfanyl)benzoate?
methyl 3-amino-2-(1,3-benzoxazol-2-ylsulfanyl)benzoate has a molecular weight of 300.34 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(1,3-benzoxazol-2-ylsulfanyl)benzoate is sourced from PubChem (CID 115935922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).