3-[2-(benzenesulfonyl)-1,3-thiazol-5-yl]-2-methylsulfonylprop-2-enenitrile

C13H10N2O4S3 — CID 3700267

IUPAC3-[2-(benzenesulfonyl)-1,3-thiazol-5-yl]-2-methylsulfonylprop-2-enenitrile
SMILESCS(=O)(=O)C(C#N)=Cc1cnc(S(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C13H10N2O4S3/c1-21(16,17)12(8-14)7-10-9-15-13(20-10)22(18,19)11-5-3-2-4-6-11/h2-7,9H,1H3
InChIKeyNJQVLZGGPVRKEO-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.88
Rot. Bonds4

About 3-[2-(benzenesulfonyl)-1,3-thiazol-5-yl]-2-methylsulfonylprop-2-enenitrile

3-[2-(benzenesulfonyl)-1,3-thiazol-5-yl]-2-methylsulfonylprop-2-enenitrile (PubChem CID 3700267) has the molecular formula C13H10N2O4S3 and a molecular weight of 354.43 g/mol. Its IUPAC name is 3-[2-(benzenesulfonyl)-1,3-thiazol-5-yl]-2-methylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-[2-(benzenesulfonyl)-1,3-thiazol-5-yl]-2-methylsulfonylprop-2-enenitrile
PubChem CID3700267
Molecular FormulaC13H10N2O4S3
Molecular Weight354.43 g/mol
Exact Mass353.98
IUPAC Name3-[2-(benzenesulfonyl)-1,3-thiazol-5-yl]-2-methylsulfonylprop-2-enenitrile
SMILESCS(=O)(=O)C(C#N)=Cc1cnc(S(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C13H10N2O4S3/c1-21(16,17)12(8-14)7-10-9-15-13(20-10)22(18,19)11-5-3-2-4-6-11/h2-7,9H,1H3
InChIKeyNJQVLZGGPVRKEO-UHFFFAOYSA-N
XLogP1.88
TPSA104.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfonyl)-1,3-thiazol-5-yl]-2-methylsulfonylprop-2-enenitrile?
The IUPAC name of 3-[2-(benzenesulfonyl)-1,3-thiazol-5-yl]-2-methylsulfonylprop-2-enenitrile (CID 3700267) is 3-[2-(benzenesulfonyl)-1,3-thiazol-5-yl]-2-methylsulfonylprop-2-enenitrile.
What is the SMILES notation for 3-[2-(benzenesulfonyl)-1,3-thiazol-5-yl]-2-methylsulfonylprop-2-enenitrile?
The canonical SMILES for 3-[2-(benzenesulfonyl)-1,3-thiazol-5-yl]-2-methylsulfonylprop-2-enenitrile is CS(=O)(=O)C(C#N)=Cc1cnc(S(=O)(=O)c2ccccc2)s1.
What is the InChIKey of 3-[2-(benzenesulfonyl)-1,3-thiazol-5-yl]-2-methylsulfonylprop-2-enenitrile?
The InChIKey is NJQVLZGGPVRKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4S3/c1-21(16,17)12(8-14)7-10-9-15-13(20-10)22(18,19)11-5-3-2-4-6-11/h2-7,9H,1H3.
What are the key properties of 3-[2-(benzenesulfonyl)-1,3-thiazol-5-yl]-2-methylsulfonylprop-2-enenitrile?
3-[2-(benzenesulfonyl)-1,3-thiazol-5-yl]-2-methylsulfonylprop-2-enenitrile has a molecular weight of 354.43 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfonyl)-1,3-thiazol-5-yl]-2-methylsulfonylprop-2-enenitrile is sourced from PubChem (CID 3700267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).