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

C12H10N2O3S — CID 54363480

IUPAC3-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile
SMILESCC(=CC#N)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C12H10N2O3S/c1-9(6-7-13)8-14-12(15)10-4-2-3-5-11(10)18(14,16)17/h2-6H,8H2,1H3
InChIKeyUODBMDBZSSBAIW-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.30
Rot. Bonds2

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

3-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile (PubChem CID 54363480) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is 3-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile.

Molecular Properties

Compound Name3-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile
PubChem CID54363480
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Name3-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile
SMILESCC(=CC#N)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C12H10N2O3S/c1-9(6-7-13)8-14-12(15)10-4-2-3-5-11(10)18(14,16)17/h2-6H,8H2,1H3
InChIKeyUODBMDBZSSBAIW-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'}

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Related Compounds

3-methyl-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pent-2-enenitrile
CID 54235634
(E)-4-(5-fluoro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile
CID 70464639
(E)-4-(5-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile
CID 70465131
2-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile
CID 54235115
N-(1-cyanocyclohexyl)-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 17400204
2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 54531950
2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2815176
N-[(1R)-1-cyclopropylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 9290775
2-(2-cyclopropyl-2-oxoethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 63902877
N-(tert-butylcarbamoyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 2092208
2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzenethiolate
CID 135787655
N-(3-methoxypropyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 3153885

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile?
The IUPAC name of 3-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile (CID 54363480) is 3-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile.
What is the SMILES notation for 3-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile?
The canonical SMILES for 3-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile is CC(=CC#N)CN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 3-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile?
The InChIKey is UODBMDBZSSBAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S/c1-9(6-7-13)8-14-12(15)10-4-2-3-5-11(10)18(14,16)17/h2-6H,8H2,1H3.
What are the key properties of 3-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile?
3-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 3-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile is sourced from PubChem (CID 54363480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).