5-[(2-aminophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid

C11H10N2O3S — CID 61397383

IUPAC5-[(2-aminophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
SMILESNc1ccccc1SCc1cc(C(=O)O)no1
InChIInChI=1S/C11H10N2O3S/c12-8-3-1-2-4-10(8)17-6-7-5-9(11(14)15)13-16-7/h1-5H,6,12H2,(H,14,15)
InChIKeyXHBHZVXMQNDGIE-UHFFFAOYSA-N
MW250.28 g/mol
LogP2.25
Rot. Bonds4

About 5-[(2-aminophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid

5-[(2-aminophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 61397383) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is 5-[(2-aminophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-aminophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
PubChem CID61397383
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Name5-[(2-aminophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
SMILESNc1ccccc1SCc1cc(C(=O)O)no1
InChIInChI=1S/C11H10N2O3S/c12-8-3-1-2-4-10(8)17-6-7-5-9(11(14)15)13-16-7/h1-5H,6,12H2,(H,14,15)
InChIKeyXHBHZVXMQNDGIE-UHFFFAOYSA-N
XLogP2.25
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 52.25
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

5-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 61397385
5-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 61397371
5-(benzylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397512
5-[(3-hydroxyphenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 104589939
5-(thiophen-2-ylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397494
5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 61397490
5-[(2-nitrophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
CID 63580656
5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 11231947
5-(1-phenylethoxymethyl)-1,2-oxazole-3-carboxylic acid
CID 61397458
5-(1,3-thiazol-2-ylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397335
5-(2-hydroxyethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397277
3-[(2-aminophenyl)sulfanylmethyl]benzoic acid
CID 61317411

Frequently Asked Questions

What is the IUPAC name of 5-[(2-aminophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(2-aminophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid (CID 61397383) is 5-[(2-aminophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(2-aminophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(2-aminophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid is Nc1ccccc1SCc1cc(C(=O)O)no1.
What is the InChIKey of 5-[(2-aminophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is XHBHZVXMQNDGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S/c12-8-3-1-2-4-10(8)17-6-7-5-9(11(14)15)13-16-7/h1-5H,6,12H2,(H,14,15).
What are the key properties of 5-[(2-aminophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
5-[(2-aminophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 250.28 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-aminophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 61397383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).