(E)-2-(1,3-benzothiazol-2-yl)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enenitrile

C16H14N4S — CID 6210745

IUPAC(E)-2-(1,3-benzothiazol-2-yl)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enenitrile
SMILESCCn1ncc(/C=C(\C#N)c2nc3ccccc3s2)c1C
InChIInChI=1S/C16H14N4S/c1-3-20-11(2)13(10-18-20)8-12(9-17)16-19-14-6-4-5-7-15(14)21-16/h4-8,10H,3H2,1-2H3/b12-8+
InChIKeyHOMYKNQNWFFANN-XYOKQWHBSA-N
MW294.38 g/mol
LogP3.89
Rot. Bonds3

About (E)-2-(1,3-benzothiazol-2-yl)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enenitrile

(E)-2-(1,3-benzothiazol-2-yl)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enenitrile (PubChem CID 6210745) has the molecular formula C16H14N4S and a molecular weight of 294.38 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-yl)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzothiazol-2-yl)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enenitrile
PubChem CID6210745
Molecular FormulaC16H14N4S
Molecular Weight294.38 g/mol
Exact Mass294.09
IUPAC Name(E)-2-(1,3-benzothiazol-2-yl)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enenitrile
SMILESCCn1ncc(/C=C(\C#N)c2nc3ccccc3s2)c1C
InChIInChI=1S/C16H14N4S/c1-3-20-11(2)13(10-18-20)8-12(9-17)16-19-14-6-4-5-7-15(14)21-16/h4-8,10H,3H2,1-2H3/b12-8+
InChIKeyHOMYKNQNWFFANN-XYOKQWHBSA-N
XLogP3.89
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-2-(1,3-benzothiazol-2-yl)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enenitrile (CID 6210745) is (E)-2-(1,3-benzothiazol-2-yl)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-yl)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzothiazol-2-yl)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enenitrile is CCn1ncc(/C=C(\C#N)c2nc3ccccc3s2)c1C.
What is the InChIKey of (E)-2-(1,3-benzothiazol-2-yl)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enenitrile?
The InChIKey is HOMYKNQNWFFANN-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H14N4S/c1-3-20-11(2)13(10-18-20)8-12(9-17)16-19-14-6-4-5-7-15(14)21-16/h4-8,10H,3H2,1-2H3/b12-8+.
What are the key properties of (E)-2-(1,3-benzothiazol-2-yl)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enenitrile?
(E)-2-(1,3-benzothiazol-2-yl)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enenitrile has a molecular weight of 294.38 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzothiazol-2-yl)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 6210745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).