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

C12H10N2OS — CID 13321912

IUPAC(E)-3-methyl-4-(3-oxo-1,2-benzothiazol-2-yl)but-2-enenitrile
SMILESC/C(=C\C#N)Cn1sc2ccccc2c1=O
InChIInChI=1S/C12H10N2OS/c1-9(6-7-13)8-14-12(15)10-4-2-3-5-11(10)16-14/h2-6H,8H2,1H3/b9-6+
InChIKeyGYHQZKQHDBAKEL-RMKNXTFCSA-N
MW230.29 g/mol
LogP2.53
Rot. Bonds2

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

(E)-3-methyl-4-(3-oxo-1,2-benzothiazol-2-yl)but-2-enenitrile (PubChem CID 13321912) has the molecular formula C12H10N2OS and a molecular weight of 230.29 g/mol. Its IUPAC name is (E)-3-methyl-4-(3-oxo-1,2-benzothiazol-2-yl)but-2-enenitrile.

Molecular Properties

Compound Name(E)-3-methyl-4-(3-oxo-1,2-benzothiazol-2-yl)but-2-enenitrile
PubChem CID13321912
Molecular FormulaC12H10N2OS
Molecular Weight230.29 g/mol
Exact Mass230.05
IUPAC Name(E)-3-methyl-4-(3-oxo-1,2-benzothiazol-2-yl)but-2-enenitrile
SMILESC/C(=C\C#N)Cn1sc2ccccc2c1=O
InChIInChI=1S/C12H10N2OS/c1-9(6-7-13)8-14-12(15)10-4-2-3-5-11(10)16-14/h2-6H,8H2,1H3/b9-6+
InChIKeyGYHQZKQHDBAKEL-RMKNXTFCSA-N
XLogP2.53
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 52.53
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-(3-oxo-1,2-benzothiazol-2-yl)but-2-enenitrile?
The IUPAC name of (E)-3-methyl-4-(3-oxo-1,2-benzothiazol-2-yl)but-2-enenitrile (CID 13321912) is (E)-3-methyl-4-(3-oxo-1,2-benzothiazol-2-yl)but-2-enenitrile.
What is the SMILES notation for (E)-3-methyl-4-(3-oxo-1,2-benzothiazol-2-yl)but-2-enenitrile?
The canonical SMILES for (E)-3-methyl-4-(3-oxo-1,2-benzothiazol-2-yl)but-2-enenitrile is C/C(=C\C#N)Cn1sc2ccccc2c1=O.
What is the InChIKey of (E)-3-methyl-4-(3-oxo-1,2-benzothiazol-2-yl)but-2-enenitrile?
The InChIKey is GYHQZKQHDBAKEL-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H10N2OS/c1-9(6-7-13)8-14-12(15)10-4-2-3-5-11(10)16-14/h2-6H,8H2,1H3/b9-6+.
What are the key properties of (E)-3-methyl-4-(3-oxo-1,2-benzothiazol-2-yl)but-2-enenitrile?
(E)-3-methyl-4-(3-oxo-1,2-benzothiazol-2-yl)but-2-enenitrile has a molecular weight of 230.29 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-(3-oxo-1,2-benzothiazol-2-yl)but-2-enenitrile is sourced from PubChem (CID 13321912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).