3-phenyl-5-sulfanylidene-2H-1,2-oxazole-4-carboxylic acid

C10H7NO3S — CID 150309098

IUPAC3-phenyl-5-sulfanylidene-2H-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2)[nH]oc1=S
InChIInChI=1S/C10H7NO3S/c12-9(13)7-8(11-14-10(7)15)6-4-2-1-3-5-6/h1-5,11H,(H,12,13)
InChIKeyDLEJZXDRQVFNPH-UHFFFAOYSA-N
MW221.24 g/mol
LogP2.70
Rot. Bonds2

About 3-phenyl-5-sulfanylidene-2H-1,2-oxazole-4-carboxylic acid

3-phenyl-5-sulfanylidene-2H-1,2-oxazole-4-carboxylic acid (PubChem CID 150309098) has the molecular formula C10H7NO3S and a molecular weight of 221.24 g/mol. Its IUPAC name is 3-phenyl-5-sulfanylidene-2H-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-phenyl-5-sulfanylidene-2H-1,2-oxazole-4-carboxylic acid
PubChem CID150309098
Molecular FormulaC10H7NO3S
Molecular Weight221.24 g/mol
Exact Mass221.01
IUPAC Name3-phenyl-5-sulfanylidene-2H-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2)[nH]oc1=S
InChIInChI=1S/C10H7NO3S/c12-9(13)7-8(11-14-10(7)15)6-4-2-1-3-5-6/h1-5,11H,(H,12,13)
InChIKeyDLEJZXDRQVFNPH-UHFFFAOYSA-N
XLogP2.70
TPSA66.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-sulfanylidene-2H-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-phenyl-5-sulfanylidene-2H-1,2-oxazole-4-carboxylic acid (CID 150309098) is 3-phenyl-5-sulfanylidene-2H-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-phenyl-5-sulfanylidene-2H-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-phenyl-5-sulfanylidene-2H-1,2-oxazole-4-carboxylic acid is O=C(O)c1c(-c2ccccc2)[nH]oc1=S.
What is the InChIKey of 3-phenyl-5-sulfanylidene-2H-1,2-oxazole-4-carboxylic acid?
The InChIKey is DLEJZXDRQVFNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3S/c12-9(13)7-8(11-14-10(7)15)6-4-2-1-3-5-6/h1-5,11H,(H,12,13).
What are the key properties of 3-phenyl-5-sulfanylidene-2H-1,2-oxazole-4-carboxylic acid?
3-phenyl-5-sulfanylidene-2H-1,2-oxazole-4-carboxylic acid has a molecular weight of 221.24 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-sulfanylidene-2H-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 150309098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).