2-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile

C12H10N2O3S — CID 54235115

IUPAC2-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile
SMILESCC(C#N)=CCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C12H10N2O3S/c1-9(8-13)6-7-14-12(15)10-4-2-3-5-11(10)18(14,16)17/h2-6H,7H2,1H3
InChIKeyQMAAAXLRCDDDLW-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.30
Rot. Bonds2

About 2-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile

2-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile (PubChem CID 54235115) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is 2-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile.

Molecular Properties

Compound Name2-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile
PubChem CID54235115
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Name2-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile
SMILESCC(C#N)=CCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C12H10N2O3S/c1-9(8-13)6-7-14-12(15)10-4-2-3-5-11(10)18(14,16)17/h2-6H,7H2,1H3
InChIKeyQMAAAXLRCDDDLW-UHFFFAOYSA-N
XLogP1.30
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile?
The IUPAC name of 2-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile (CID 54235115) is 2-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile.
What is the SMILES notation for 2-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile?
The canonical SMILES for 2-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile is CC(C#N)=CCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile?
The InChIKey is QMAAAXLRCDDDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S/c1-9(8-13)6-7-14-12(15)10-4-2-3-5-11(10)18(14,16)17/h2-6H,7H2,1H3.
What are the key properties of 2-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile?
2-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile has a molecular weight of 262.29 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile is sourced from PubChem (CID 54235115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).