1-[5-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]thiophen-3-yl]ethanone

C11H11NO3S3 — CID 75421868

IUPAC1-[5-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]thiophen-3-yl]ethanone
SMILESCC(=O)c1csc(-c2csc(CS(C)(=O)=O)n2)c1
InChIInChI=1S/C11H11NO3S3/c1-7(13)8-3-10(16-4-8)9-5-17-11(12-9)6-18(2,14)15/h3-5H,6H2,1-2H3
InChIKeyWVUGLIWEJHVMHF-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.62
Rot. Bonds4

About 1-[5-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]thiophen-3-yl]ethanone

1-[5-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]thiophen-3-yl]ethanone (PubChem CID 75421868) has the molecular formula C11H11NO3S3 and a molecular weight of 301.41 g/mol. Its IUPAC name is 1-[5-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]thiophen-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]thiophen-3-yl]ethanone
PubChem CID75421868
Molecular FormulaC11H11NO3S3
Molecular Weight301.41 g/mol
Exact Mass300.99
IUPAC Name1-[5-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]thiophen-3-yl]ethanone
SMILESCC(=O)c1csc(-c2csc(CS(C)(=O)=O)n2)c1
InChIInChI=1S/C11H11NO3S3/c1-7(13)8-3-10(16-4-8)9-5-17-11(12-9)6-18(2,14)15/h3-5H,6H2,1-2H3
InChIKeyWVUGLIWEJHVMHF-UHFFFAOYSA-N
XLogP2.62
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]thiophen-3-yl]ethanone?
The IUPAC name of 1-[5-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]thiophen-3-yl]ethanone (CID 75421868) is 1-[5-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]thiophen-3-yl]ethanone.
What is the SMILES notation for 1-[5-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]thiophen-3-yl]ethanone?
The canonical SMILES for 1-[5-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]thiophen-3-yl]ethanone is CC(=O)c1csc(-c2csc(CS(C)(=O)=O)n2)c1.
What is the InChIKey of 1-[5-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]thiophen-3-yl]ethanone?
The InChIKey is WVUGLIWEJHVMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S3/c1-7(13)8-3-10(16-4-8)9-5-17-11(12-9)6-18(2,14)15/h3-5H,6H2,1-2H3.
What are the key properties of 1-[5-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]thiophen-3-yl]ethanone?
1-[5-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]thiophen-3-yl]ethanone has a molecular weight of 301.41 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]thiophen-3-yl]ethanone is sourced from PubChem (CID 75421868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).