2-[2-(1-methylsulfonylethyl)-1,3-thiazol-4-yl]-1-phenylethanone

C14H15NO3S2 — CID 116633076

IUPAC2-[2-(1-methylsulfonylethyl)-1,3-thiazol-4-yl]-1-phenylethanone
SMILESCC(c1nc(CC(=O)c2ccccc2)cs1)S(C)(=O)=O
InChIInChI=1S/C14H15NO3S2/c1-10(20(2,17)18)14-15-12(9-19-14)8-13(16)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3
InChIKeyUEMBAJUXBLKOKN-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.67
Rot. Bonds5

About 2-[2-(1-methylsulfonylethyl)-1,3-thiazol-4-yl]-1-phenylethanone

2-[2-(1-methylsulfonylethyl)-1,3-thiazol-4-yl]-1-phenylethanone (PubChem CID 116633076) has the molecular formula C14H15NO3S2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-[2-(1-methylsulfonylethyl)-1,3-thiazol-4-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[2-(1-methylsulfonylethyl)-1,3-thiazol-4-yl]-1-phenylethanone
PubChem CID116633076
Molecular FormulaC14H15NO3S2
Molecular Weight309.41 g/mol
Exact Mass309.05
IUPAC Name2-[2-(1-methylsulfonylethyl)-1,3-thiazol-4-yl]-1-phenylethanone
SMILESCC(c1nc(CC(=O)c2ccccc2)cs1)S(C)(=O)=O
InChIInChI=1S/C14H15NO3S2/c1-10(20(2,17)18)14-15-12(9-19-14)8-13(16)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3
InChIKeyUEMBAJUXBLKOKN-UHFFFAOYSA-N
XLogP2.67
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1-methoxybutyl)-1,3-thiazol-4-yl]-1-phenylethanone
CID 116727506
2-[2-(2-methylpropylsulfanylmethyl)-1,3-thiazol-4-yl]-1-phenylethanone
CID 65137284
2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-1-phenylethanone
CID 62757081
2-(4-ethyl-1,3-thiazol-2-yl)-1-phenylethanone
CID 63199105
2-[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]-1-phenylethanone
CID 62756542
2-[2-[cyclopropylmethyl(methyl)amino]-1,3-thiazol-4-yl]-1-phenylethanone
CID 62751139
2-methyl-N-[[2-(1-methylsulfonylethyl)-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 116633699
2-[2-(3-methylfuran-2-yl)-1,3-thiazol-4-yl]-1-phenylethanone
CID 104806296
2-(2-cyclohexyl-1,3-thiazol-4-yl)-1-phenylethanone
CID 62367219
N-benzhydryl-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide
CID 38900998
2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-1-phenylethanone
CID 62366878
2-[2-(2-ethylpyrrolidin-1-yl)-1,3-thiazol-4-yl]-1-phenylethanone
CID 62755289

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylsulfonylethyl)-1,3-thiazol-4-yl]-1-phenylethanone?
The IUPAC name of 2-[2-(1-methylsulfonylethyl)-1,3-thiazol-4-yl]-1-phenylethanone (CID 116633076) is 2-[2-(1-methylsulfonylethyl)-1,3-thiazol-4-yl]-1-phenylethanone.
What is the SMILES notation for 2-[2-(1-methylsulfonylethyl)-1,3-thiazol-4-yl]-1-phenylethanone?
The canonical SMILES for 2-[2-(1-methylsulfonylethyl)-1,3-thiazol-4-yl]-1-phenylethanone is CC(c1nc(CC(=O)c2ccccc2)cs1)S(C)(=O)=O.
What is the InChIKey of 2-[2-(1-methylsulfonylethyl)-1,3-thiazol-4-yl]-1-phenylethanone?
The InChIKey is UEMBAJUXBLKOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S2/c1-10(20(2,17)18)14-15-12(9-19-14)8-13(16)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3.
What are the key properties of 2-[2-(1-methylsulfonylethyl)-1,3-thiazol-4-yl]-1-phenylethanone?
2-[2-(1-methylsulfonylethyl)-1,3-thiazol-4-yl]-1-phenylethanone has a molecular weight of 309.41 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylsulfonylethyl)-1,3-thiazol-4-yl]-1-phenylethanone is sourced from PubChem (CID 116633076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).