3-phenyl-4H-1,2-thiazol-5-one

C9H7NOS — CID 58432995

IUPAC3-phenyl-4H-1,2-thiazol-5-one
SMILESO=C1CC(c2ccccc2)=NS1
InChIInChI=1S/C9H7NOS/c11-9-6-8(10-12-9)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyHHRUCFHWCDDAHV-UHFFFAOYSA-N
MW177.23 g/mol
LogP2.05
Rot. Bonds1

About 3-phenyl-4H-1,2-thiazol-5-one

3-phenyl-4H-1,2-thiazol-5-one (PubChem CID 58432995) has the molecular formula C9H7NOS and a molecular weight of 177.23 g/mol. Its IUPAC name is 3-phenyl-4H-1,2-thiazol-5-one.

Molecular Properties

Compound Name3-phenyl-4H-1,2-thiazol-5-one
PubChem CID58432995
Molecular FormulaC9H7NOS
Molecular Weight177.23 g/mol
Exact Mass177.02
IUPAC Name3-phenyl-4H-1,2-thiazol-5-one
SMILESO=C1CC(c2ccccc2)=NS1
InChIInChI=1S/C9H7NOS/c11-9-6-8(10-12-9)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyHHRUCFHWCDDAHV-UHFFFAOYSA-N
XLogP2.05
TPSA29.43 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 ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4H-1,2-thiazol-5-one?
The IUPAC name of 3-phenyl-4H-1,2-thiazol-5-one (CID 58432995) is 3-phenyl-4H-1,2-thiazol-5-one.
What is the SMILES notation for 3-phenyl-4H-1,2-thiazol-5-one?
The canonical SMILES for 3-phenyl-4H-1,2-thiazol-5-one is O=C1CC(c2ccccc2)=NS1.
What is the InChIKey of 3-phenyl-4H-1,2-thiazol-5-one?
The InChIKey is HHRUCFHWCDDAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NOS/c11-9-6-8(10-12-9)7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 3-phenyl-4H-1,2-thiazol-5-one?
3-phenyl-4H-1,2-thiazol-5-one has a molecular weight of 177.23 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4H-1,2-thiazol-5-one is sourced from PubChem (CID 58432995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).