3-amino-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid

C10H8N2O3S — CID 106924122

IUPAC3-amino-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid
SMILESNc1cccc(C(=O)O)c1Sc1ncco1
InChIInChI=1S/C10H8N2O3S/c11-7-3-1-2-6(9(13)14)8(7)16-10-12-4-5-15-10/h1-5H,11H2,(H,13,14)
InChIKeyRTQHVWUBCGZZCR-UHFFFAOYSA-N
MW236.25 g/mol
LogP2.11
Rot. Bonds3

About 3-amino-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid

3-amino-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid (PubChem CID 106924122) has the molecular formula C10H8N2O3S and a molecular weight of 236.25 g/mol. Its IUPAC name is 3-amino-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid
PubChem CID106924122
Molecular FormulaC10H8N2O3S
Molecular Weight236.25 g/mol
Exact Mass236.03
IUPAC Name3-amino-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid
SMILESNc1cccc(C(=O)O)c1Sc1ncco1
InChIInChI=1S/C10H8N2O3S/c11-7-3-1-2-6(9(13)14)8(7)16-10-12-4-5-15-10/h1-5H,11H2,(H,13,14)
InChIKeyRTQHVWUBCGZZCR-UHFFFAOYSA-N
XLogP2.11
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-(furan-2-ylmethylsulfanyl)benzoic acid
CID 112580051
2-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
CID 107119917
3-amino-2-naphthalen-2-ylsulfanylbenzoic acid
CID 115935940
2-bromo-3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 107540893
5-(1,3-oxazol-2-ylsulfanyl)pyridine-2-carboxylic acid
CID 106921080
3-methyl-2-(1,3-oxazol-2-yl)benzoic acid
CID 90411827
5-bromo-2-(1,3-oxazol-2-ylsulfanyl)pyridine-3-carboxylic acid
CID 106921120
3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid
CID 115936010
1,3-dimethyl-4-(1,3-oxazol-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 106921087
CID 172796646
CID 172796646
bis(2-aminobenzoic acid);nickel
CID 73156847
2-aminobenzoic acid;hydrate
CID 70144361

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid?
The IUPAC name of 3-amino-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid (CID 106924122) is 3-amino-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid.
What is the SMILES notation for 3-amino-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid?
The canonical SMILES for 3-amino-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid is Nc1cccc(C(=O)O)c1Sc1ncco1.
What is the InChIKey of 3-amino-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid?
The InChIKey is RTQHVWUBCGZZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3S/c11-7-3-1-2-6(9(13)14)8(7)16-10-12-4-5-15-10/h1-5H,11H2,(H,13,14).
What are the key properties of 3-amino-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid?
3-amino-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid has a molecular weight of 236.25 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid is sourced from PubChem (CID 106924122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).