2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile

C18H14N2S — CID 3909712

IUPAC2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile
SMILESCc1ccc(C)c(C=C(C#N)c2nc3ccccc3s2)c1
InChIInChI=1S/C18H14N2S/c1-12-7-8-13(2)14(9-12)10-15(11-19)18-20-16-5-3-4-6-17(16)21-18/h3-10H,1-2H3
InChIKeyXXXCWQAMVQHAJV-UHFFFAOYSA-N
MW290.39 g/mol
LogP4.98
Rot. Bonds2

About 2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile

2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile (PubChem CID 3909712) has the molecular formula C18H14N2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile
PubChem CID3909712
Molecular FormulaC18H14N2S
Molecular Weight290.39 g/mol
Exact Mass290.09
IUPAC Name2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile
SMILESCc1ccc(C)c(C=C(C#N)c2nc3ccccc3s2)c1
InChIInChI=1S/C18H14N2S/c1-12-7-8-13(2)14(9-12)10-15(11-19)18-20-16-5-3-4-6-17(16)21-18/h3-10H,1-2H3
InChIKeyXXXCWQAMVQHAJV-UHFFFAOYSA-N
XLogP4.98
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile (CID 3909712) is 2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile is Cc1ccc(C)c(C=C(C#N)c2nc3ccccc3s2)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile?
The InChIKey is XXXCWQAMVQHAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2S/c1-12-7-8-13(2)14(9-12)10-15(11-19)18-20-16-5-3-4-6-17(16)21-18/h3-10H,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile?
2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile has a molecular weight of 290.39 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile is sourced from PubChem (CID 3909712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).