1-(3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazol-5-yl)ethanone

C13H13NOS2 — CID 949980

IUPAC1-(3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazol-5-yl)ethanone
SMILESCC(=O)c1sc(=S)n(Cc2ccccc2)c1C
InChIInChI=1S/C13H13NOS2/c1-9-12(10(2)15)17-13(16)14(9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKeyWWVDQERBYDRWQU-UHFFFAOYSA-N
MW263.39 g/mol
LogP3.84
Rot. Bonds3

About 1-(3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazol-5-yl)ethanone

1-(3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazol-5-yl)ethanone (PubChem CID 949980) has the molecular formula C13H13NOS2 and a molecular weight of 263.39 g/mol. Its IUPAC name is 1-(3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazol-5-yl)ethanone
PubChem CID949980
Molecular FormulaC13H13NOS2
Molecular Weight263.39 g/mol
Exact Mass263.04
IUPAC Name1-(3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazol-5-yl)ethanone
SMILESCC(=O)c1sc(=S)n(Cc2ccccc2)c1C
InChIInChI=1S/C13H13NOS2/c1-9-12(10(2)15)17-13(16)14(9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKeyWWVDQERBYDRWQU-UHFFFAOYSA-N
XLogP3.84
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazol-5-yl)ethanone?
The IUPAC name of 1-(3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazol-5-yl)ethanone (CID 949980) is 1-(3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazol-5-yl)ethanone.
What is the SMILES notation for 1-(3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazol-5-yl)ethanone?
The canonical SMILES for 1-(3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazol-5-yl)ethanone is CC(=O)c1sc(=S)n(Cc2ccccc2)c1C.
What is the InChIKey of 1-(3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazol-5-yl)ethanone?
The InChIKey is WWVDQERBYDRWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS2/c1-9-12(10(2)15)17-13(16)14(9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3.
What are the key properties of 1-(3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazol-5-yl)ethanone?
1-(3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazol-5-yl)ethanone has a molecular weight of 263.39 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazol-5-yl)ethanone is sourced from PubChem (CID 949980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).