3-methyl-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pent-2-enenitrile

C13H12N2O3S — CID 54235634

IUPAC3-methyl-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pent-2-enenitrile
SMILESCC(=CC#N)CCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C13H12N2O3S/c1-10(6-8-14)7-9-15-13(16)11-4-2-3-5-12(11)19(15,17)18/h2-6H,7,9H2,1H3
InChIKeyQMJJHYHMMCINJQ-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.69
Rot. Bonds3

About 3-methyl-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pent-2-enenitrile

3-methyl-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pent-2-enenitrile (PubChem CID 54235634) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 3-methyl-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pent-2-enenitrile.

Molecular Properties

Compound Name3-methyl-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pent-2-enenitrile
PubChem CID54235634
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name3-methyl-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pent-2-enenitrile
SMILESCC(=CC#N)CCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C13H12N2O3S/c1-10(6-8-14)7-9-15-13(16)11-4-2-3-5-12(11)19(15,17)18/h2-6H,7,9H2,1H3
InChIKeyQMJJHYHMMCINJQ-UHFFFAOYSA-N
XLogP1.69
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.69
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-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile
CID 54363480
2-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile
CID 54235115
(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
ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 691185
tert-butyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 115597534
4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid
CID 6473224
2-[2-(ethylamino)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 60672790
1,1-dioxo-2-(2-trimethylsilylethyl)-1,2-benzothiazol-3-one
CID 54112946
2-[3-(azepan-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7600690
2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 54531950
2-(3-aminobutyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 117030066

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pent-2-enenitrile?
The IUPAC name of 3-methyl-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pent-2-enenitrile (CID 54235634) is 3-methyl-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pent-2-enenitrile.
What is the SMILES notation for 3-methyl-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pent-2-enenitrile?
The canonical SMILES for 3-methyl-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pent-2-enenitrile is CC(=CC#N)CCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 3-methyl-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pent-2-enenitrile?
The InChIKey is QMJJHYHMMCINJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-10(6-8-14)7-9-15-13(16)11-4-2-3-5-12(11)19(15,17)18/h2-6H,7,9H2,1H3.
What are the key properties of 3-methyl-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pent-2-enenitrile?
3-methyl-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pent-2-enenitrile has a molecular weight of 276.32 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pent-2-enenitrile is sourced from PubChem (CID 54235634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).