4-acetyl-5-methylsulfanyl-2-phenyl-1,2-thiazol-3-one

C12H11NO2S2 — CID 101438881

IUPAC4-acetyl-5-methylsulfanyl-2-phenyl-1,2-thiazol-3-one
SMILESCSc1sn(-c2ccccc2)c(=O)c1C(C)=O
InChIInChI=1S/C12H11NO2S2/c1-8(14)10-11(15)13(17-12(10)16-2)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyWZGPPDPXNGBQDH-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.82
Rot. Bonds3

About 4-acetyl-5-methylsulfanyl-2-phenyl-1,2-thiazol-3-one

4-acetyl-5-methylsulfanyl-2-phenyl-1,2-thiazol-3-one (PubChem CID 101438881) has the molecular formula C12H11NO2S2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 4-acetyl-5-methylsulfanyl-2-phenyl-1,2-thiazol-3-one.

Molecular Properties

Compound Name4-acetyl-5-methylsulfanyl-2-phenyl-1,2-thiazol-3-one
PubChem CID101438881
Molecular FormulaC12H11NO2S2
Molecular Weight265.36 g/mol
Exact Mass265.02
IUPAC Name4-acetyl-5-methylsulfanyl-2-phenyl-1,2-thiazol-3-one
SMILESCSc1sn(-c2ccccc2)c(=O)c1C(C)=O
InChIInChI=1S/C12H11NO2S2/c1-8(14)10-11(15)13(17-12(10)16-2)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyWZGPPDPXNGBQDH-UHFFFAOYSA-N
XLogP2.82
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5-methylsulfanyl-2-phenyl-1,2-thiazol-3-one?
The IUPAC name of 4-acetyl-5-methylsulfanyl-2-phenyl-1,2-thiazol-3-one (CID 101438881) is 4-acetyl-5-methylsulfanyl-2-phenyl-1,2-thiazol-3-one.
What is the SMILES notation for 4-acetyl-5-methylsulfanyl-2-phenyl-1,2-thiazol-3-one?
The canonical SMILES for 4-acetyl-5-methylsulfanyl-2-phenyl-1,2-thiazol-3-one is CSc1sn(-c2ccccc2)c(=O)c1C(C)=O.
What is the InChIKey of 4-acetyl-5-methylsulfanyl-2-phenyl-1,2-thiazol-3-one?
The InChIKey is WZGPPDPXNGBQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S2/c1-8(14)10-11(15)13(17-12(10)16-2)9-6-4-3-5-7-9/h3-7H,1-2H3.
What are the key properties of 4-acetyl-5-methylsulfanyl-2-phenyl-1,2-thiazol-3-one?
4-acetyl-5-methylsulfanyl-2-phenyl-1,2-thiazol-3-one has a molecular weight of 265.36 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5-methylsulfanyl-2-phenyl-1,2-thiazol-3-one is sourced from PubChem (CID 101438881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).