2-phenyl-4H-1,3-oxazole-5-thione

C9H7NOS — CID 163499090

IUPAC2-phenyl-4H-1,3-oxazole-5-thione
SMILESS=C1CN=C(c2ccccc2)O1
InChIInChI=1S/C9H7NOS/c12-8-6-10-9(11-8)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyVIQSYZZIXAUQKR-UHFFFAOYSA-N
MW177.23 g/mol
LogP1.79
Rot. Bonds1

About 2-phenyl-4H-1,3-oxazole-5-thione

2-phenyl-4H-1,3-oxazole-5-thione (PubChem CID 163499090) has the molecular formula C9H7NOS and a molecular weight of 177.23 g/mol. Its IUPAC name is 2-phenyl-4H-1,3-oxazole-5-thione.

Molecular Properties

Compound Name2-phenyl-4H-1,3-oxazole-5-thione
PubChem CID163499090
Molecular FormulaC9H7NOS
Molecular Weight177.23 g/mol
Exact Mass177.02
IUPAC Name2-phenyl-4H-1,3-oxazole-5-thione
SMILESS=C1CN=C(c2ccccc2)O1
InChIInChI=1S/C9H7NOS/c12-8-6-10-9(11-8)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyVIQSYZZIXAUQKR-UHFFFAOYSA-N
XLogP1.79
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-phenyl-4H-1,3-oxazole-5-thione 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

(5E)-5-[iodo(phenyl)methylidene]-2-phenyl-4H-1,3-oxazole
CID 54769671
2,5-bis(4-phenylphenyl)-3H-1,2,4-oxadiazole
CID 70116871
2,6-diphenyl-5,6-dihydro-4H-1,3-oxazin-5-ol
CID 14650602
2-phenyl-4,5-dihydro-1,3-oxazol-5-ol
CID 135011554
5-methylidene-2-[3-(5-methylidene-4H-1,3-oxazol-2-yl)phenyl]-4H-1,3-oxazole
CID 139721162
2-(4-chlorophenyl)-4H-1,3-benzoxazine
CID 19099047
(5R,6S)-2,5,6-triphenyl-5,6-dihydro-4H-1,3-oxazine
CID 122224215
6,13-diphenyl-5,12-dioxa-7,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),6,8,10,13-heptaene
CID 118881886
2-(4-methylphenyl)-4H-1,3-oxazol-5-one
CID 10464810
6-butyl-2-phenyl-4H-1,3-oxazine
CID 54769462
(4E)-4-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)-2-phenyl-1,3-oxazol-5-one
CID 58657938
(5R)-2,5-diphenyl-4,5-dihydro-1,3,4-oxadiazin-6-one
CID 13063059

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4H-1,3-oxazole-5-thione?
The IUPAC name of 2-phenyl-4H-1,3-oxazole-5-thione (CID 163499090) is 2-phenyl-4H-1,3-oxazole-5-thione.
What is the SMILES notation for 2-phenyl-4H-1,3-oxazole-5-thione?
The canonical SMILES for 2-phenyl-4H-1,3-oxazole-5-thione is S=C1CN=C(c2ccccc2)O1.
What is the InChIKey of 2-phenyl-4H-1,3-oxazole-5-thione?
The InChIKey is VIQSYZZIXAUQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NOS/c12-8-6-10-9(11-8)7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 2-phenyl-4H-1,3-oxazole-5-thione?
2-phenyl-4H-1,3-oxazole-5-thione has a molecular weight of 177.23 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4H-1,3-oxazole-5-thione is sourced from PubChem (CID 163499090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).