4-(2-methylsulfanylethyl)-2-phenyl-4H-1,3-thiazol-5-one

C12H13NOS2 — CID 11010427

IUPAC4-(2-methylsulfanylethyl)-2-phenyl-4H-1,3-thiazol-5-one
SMILESCSCCC1N=C(c2ccccc2)SC1=O
InChIInChI=1S/C12H13NOS2/c1-15-8-7-10-12(14)16-11(13-10)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyBFIZDULHDSYOCZ-UHFFFAOYSA-N
MW251.38 g/mol
LogP2.83
Rot. Bonds4

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

4-(2-methylsulfanylethyl)-2-phenyl-4H-1,3-thiazol-5-one (PubChem CID 11010427) has the molecular formula C12H13NOS2 and a molecular weight of 251.38 g/mol. Its IUPAC name is 4-(2-methylsulfanylethyl)-2-phenyl-4H-1,3-thiazol-5-one.

Molecular Properties

Compound Name4-(2-methylsulfanylethyl)-2-phenyl-4H-1,3-thiazol-5-one
PubChem CID11010427
Molecular FormulaC12H13NOS2
Molecular Weight251.38 g/mol
Exact Mass251.04
IUPAC Name4-(2-methylsulfanylethyl)-2-phenyl-4H-1,3-thiazol-5-one
SMILESCSCCC1N=C(c2ccccc2)SC1=O
InChIInChI=1S/C12H13NOS2/c1-15-8-7-10-12(14)16-11(13-10)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyBFIZDULHDSYOCZ-UHFFFAOYSA-N
XLogP2.83
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
(4R)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 7410566
2-Phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 88327
[(4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-thiazol-4-yl]methanol
CID 145978113
2-Phenylthiazol-4-one
CID 2748720
(4S)-2-Phenyl-4,5-dihydro-thiazole-4-carboxylic acid
CID 7410568
Methyl (4R)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 12318800
Ethyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 141260677
4-methyl-2-phenyl-4H-1,3-thiazol-5-one
CID 10943302
2-benzylsulfanyl-4H-1,3-thiazol-5-one
CID 10105003

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylethyl)-2-phenyl-4H-1,3-thiazol-5-one?
The IUPAC name of 4-(2-methylsulfanylethyl)-2-phenyl-4H-1,3-thiazol-5-one (CID 11010427) is 4-(2-methylsulfanylethyl)-2-phenyl-4H-1,3-thiazol-5-one.
What is the SMILES notation for 4-(2-methylsulfanylethyl)-2-phenyl-4H-1,3-thiazol-5-one?
The canonical SMILES for 4-(2-methylsulfanylethyl)-2-phenyl-4H-1,3-thiazol-5-one is CSCCC1N=C(c2ccccc2)SC1=O.
What is the InChIKey of 4-(2-methylsulfanylethyl)-2-phenyl-4H-1,3-thiazol-5-one?
The InChIKey is BFIZDULHDSYOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS2/c1-15-8-7-10-12(14)16-11(13-10)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3.
What are the key properties of 4-(2-methylsulfanylethyl)-2-phenyl-4H-1,3-thiazol-5-one?
4-(2-methylsulfanylethyl)-2-phenyl-4H-1,3-thiazol-5-one has a molecular weight of 251.38 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylethyl)-2-phenyl-4H-1,3-thiazol-5-one is sourced from PubChem (CID 11010427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).