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

C9H7NOS — CID 12549904

IUPAC2-phenyl-4H-1,3-thiazol-5-one
SMILESO=C1CN=C(c2ccccc2)S1
InChIInChI=1S/C9H7NOS/c11-8-6-10-9(12-8)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyYSFIZZRFIZSROW-UHFFFAOYSA-N
MW177.23 g/mol
LogP1.71
Rot. Bonds1

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

2-phenyl-4H-1,3-thiazol-5-one (PubChem CID 12549904) has the molecular formula C9H7NOS and a molecular weight of 177.23 g/mol. Its IUPAC name is 2-phenyl-4H-1,3-thiazol-5-one.

Molecular Properties

Compound Name2-phenyl-4H-1,3-thiazol-5-one
PubChem CID12549904
Molecular FormulaC9H7NOS
Molecular Weight177.23 g/mol
Exact Mass177.02
IUPAC Name2-phenyl-4H-1,3-thiazol-5-one
SMILESO=C1CN=C(c2ccccc2)S1
InChIInChI=1S/C9H7NOS/c11-8-6-10-9(12-8)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyYSFIZZRFIZSROW-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-Thiazine-6-one-4-ol, 2-phenyl-
CID 135425122
Thiazole, 4,5-dihydro-2-phenyl-
CID 200788
5-Methyl-2-phenyl-4,5-dihydro-1,3-thiazole
CID 211414
Thiazole, 4,5-dihydro-2-(4-methylphenyl)-
CID 202678
6H-1,3,5-Oxathiazine, 4-phenyl-
CID 204089
Thiazole, 4,5-dihydro-2-(4-fluorophenyl)-
CID 3024538
2-Phenylthiazol-4-one
CID 2748720
Phenyl-3H-1,2,4-dithiazol-3-one
CID 11805627
Benzenecarboximidothioic acid, N-methyl-, methyl ester
CID 521011
2-phenyl-4H-1,3-thiazine-4,6(5H)-dione
CID 1114649
2-Phenyl-5,6-dihydro-4h-1,3-thiazine
CID 241006
2-Phenylthiazoline-4,5-dione
CID 2748808

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4H-1,3-thiazol-5-one?
The IUPAC name of 2-phenyl-4H-1,3-thiazol-5-one (CID 12549904) is 2-phenyl-4H-1,3-thiazol-5-one.
What is the SMILES notation for 2-phenyl-4H-1,3-thiazol-5-one?
The canonical SMILES for 2-phenyl-4H-1,3-thiazol-5-one is O=C1CN=C(c2ccccc2)S1.
What is the InChIKey of 2-phenyl-4H-1,3-thiazol-5-one?
The InChIKey is YSFIZZRFIZSROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NOS/c11-8-6-10-9(12-8)7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 2-phenyl-4H-1,3-thiazol-5-one?
2-phenyl-4H-1,3-thiazol-5-one has a molecular weight of 177.23 g/mol, XLogP of 1.71, 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-thiazol-5-one is sourced from PubChem (CID 12549904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).