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

C16H14N4S — CID 75124122

IUPAC(Z)-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-WQLSENKSSA-N
MW294.38 g/mol
LogP3.89
Rot. Bonds3

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

(Z)-2-(1,3-benzothiazol-2-yl)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enenitrile (PubChem CID 75124122) has the molecular formula C16H14N4S and a molecular weight of 294.38 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-yl)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1,3-benzothiazol-2-yl)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enenitrile
PubChem CID75124122
Molecular FormulaC16H14N4S
Molecular Weight294.38 g/mol
Exact Mass294.09
IUPAC Name(Z)-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-WQLSENKSSA-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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Related Compounds

(E)-2-(1,3-benzothiazol-2-yl)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enenitrile
CID 6210745
2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile
CID 3909712
(E)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)prop-2-enenitrile
CID 6140962
(E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-pyridinyl)prop-2-enenitrile
CID 54613680
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 7448091
(E)-2-(1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 7791432
2-(1,3-benzothiazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile
CID 4562591
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 92971438
2-(1,3-benzothiazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile
CID 3542321
(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile
CID 50885766
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 6117315
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 7515504

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enenitrile (CID 75124122) is (Z)-2-(1,3-benzothiazol-2-yl)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-yl)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-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 (Z)-2-(1,3-benzothiazol-2-yl)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enenitrile?
The InChIKey is HOMYKNQNWFFANN-WQLSENKSSA-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 (Z)-2-(1,3-benzothiazol-2-yl)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enenitrile?
(Z)-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 (Z)-2-(1,3-benzothiazol-2-yl)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 75124122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).