5-phenyl-1,2-oxazole-3-carbothioic S-acid

C10H7NO2S — CID 144767525

IUPAC5-phenyl-1,2-oxazole-3-carbothioic S-acid
SMILESO=C(S)c1cc(-c2ccccc2)on1
InChIInChI=1S/C10H7NO2S/c12-10(14)8-6-9(13-11-8)7-4-2-1-3-5-7/h1-6H,(H,12,14)
InChIKeyYIWGBDTUMMIYNQ-UHFFFAOYSA-N
MW205.24 g/mol
LogP2.41
Rot. Bonds2

About 5-phenyl-1,2-oxazole-3-carbothioic S-acid

5-phenyl-1,2-oxazole-3-carbothioic S-acid (PubChem CID 144767525) has the molecular formula C10H7NO2S and a molecular weight of 205.24 g/mol. Its IUPAC name is 5-phenyl-1,2-oxazole-3-carbothioic S-acid.

Molecular Properties

Compound Name5-phenyl-1,2-oxazole-3-carbothioic S-acid
PubChem CID144767525
Molecular FormulaC10H7NO2S
Molecular Weight205.24 g/mol
Exact Mass205.02
IUPAC Name5-phenyl-1,2-oxazole-3-carbothioic S-acid
SMILESO=C(S)c1cc(-c2ccccc2)on1
InChIInChI=1S/C10H7NO2S/c12-10(14)8-6-9(13-11-8)7-4-2-1-3-5-7/h1-6H,(H,12,14)
InChIKeyYIWGBDTUMMIYNQ-UHFFFAOYSA-N
XLogP2.41
TPSA43.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;1-(5-phenyl-1,2-oxazol-3-yl)ethanone
CID 145281683
(4-fluorophenyl)-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 10858449
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 79410077
N-[1-(5-phenyl-1,2-oxazol-3-yl)ethylidene]hydroxylamine
CID 137224922
N-(2,6-dimethylphenyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 3073010
5-phenyl-N-phenylmethoxy-1,2-oxazole-3-carboxamide
CID 4775508
1-(5-phenyl-1,2-oxazol-3-yl)-2-piperidin-1-ylethanone
CID 154098737
N-(3-hydroxyphenyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 1093722
N-(2-hydroxypropyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 43418328
N-[3-phenyl-1-(5-phenyl-1,2-oxazol-3-yl)prop-2-ynylidene]hydroxylamine
CID 163201074
3-(5-phenyl-1,2-oxazol-3-yl)propanoic acid
CID 53414694
5-(4-chlorophenyl)-1,2-oxazole-3-carboxylic acid
CID 1133644

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-1,2-oxazole-3-carbothioic S-acid?
The IUPAC name of 5-phenyl-1,2-oxazole-3-carbothioic S-acid (CID 144767525) is 5-phenyl-1,2-oxazole-3-carbothioic S-acid.
What is the SMILES notation for 5-phenyl-1,2-oxazole-3-carbothioic S-acid?
The canonical SMILES for 5-phenyl-1,2-oxazole-3-carbothioic S-acid is O=C(S)c1cc(-c2ccccc2)on1.
What is the InChIKey of 5-phenyl-1,2-oxazole-3-carbothioic S-acid?
The InChIKey is YIWGBDTUMMIYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2S/c12-10(14)8-6-9(13-11-8)7-4-2-1-3-5-7/h1-6H,(H,12,14).
What are the key properties of 5-phenyl-1,2-oxazole-3-carbothioic S-acid?
5-phenyl-1,2-oxazole-3-carbothioic S-acid has a molecular weight of 205.24 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1,2-oxazole-3-carbothioic S-acid is sourced from PubChem (CID 144767525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).