2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile

C16H9ClN2S — CID 626414

IUPAC2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Cl)cc1)c1nc2ccccc2s1
InChIInChI=1S/C16H9ClN2S/c17-13-7-5-11(6-8-13)9-12(10-18)16-19-14-3-1-2-4-15(14)20-16/h1-9H
InChIKeyUSFXVNGXQXIMII-UHFFFAOYSA-N
MW296.78 g/mol
LogP5.01
Rot. Bonds2

About 2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile

2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile (PubChem CID 626414) has the molecular formula C16H9ClN2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile
PubChem CID626414
Molecular FormulaC16H9ClN2S
Molecular Weight296.78 g/mol
Exact Mass296.02
IUPAC Name2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Cl)cc1)c1nc2ccccc2s1
InChIInChI=1S/C16H9ClN2S/c17-13-7-5-11(6-8-13)9-12(10-18)16-19-14-3-1-2-4-15(14)20-16/h1-9H
InChIKeyUSFXVNGXQXIMII-UHFFFAOYSA-N
XLogP5.01
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.78
LogP ≤ 55.01
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-(4-chlorophenyl)prop-2-enenitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile (CID 626414) is 2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile is N#CC(=Cc1ccc(Cl)cc1)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile?
The InChIKey is USFXVNGXQXIMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2S/c17-13-7-5-11(6-8-13)9-12(10-18)16-19-14-3-1-2-4-15(14)20-16/h1-9H.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile?
2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile has a molecular weight of 296.78 g/mol, XLogP of 5.01, 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-(4-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 626414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).