3-(2,3-dihydro-1,3-benzothiazol-2-yl)benzonitrile

C14H10N2S — CID 3006707

IUPAC3-(2,3-dihydro-1,3-benzothiazol-2-yl)benzonitrile
SMILESN#Cc1cccc(C2Nc3ccccc3S2)c1
InChIInChI=1S/C14H10N2S/c15-9-10-4-3-5-11(8-10)14-16-12-6-1-2-7-13(12)17-14/h1-8,14,16H
InChIKeyWVQCOBFNQKDELC-UHFFFAOYSA-N
MW238.31 g/mol
LogP3.77
Rot. Bonds1

About 3-(2,3-dihydro-1,3-benzothiazol-2-yl)benzonitrile

3-(2,3-dihydro-1,3-benzothiazol-2-yl)benzonitrile (PubChem CID 3006707) has the molecular formula C14H10N2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,3-benzothiazol-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(2,3-dihydro-1,3-benzothiazol-2-yl)benzonitrile
PubChem CID3006707
Molecular FormulaC14H10N2S
Molecular Weight238.31 g/mol
Exact Mass238.06
IUPAC Name3-(2,3-dihydro-1,3-benzothiazol-2-yl)benzonitrile
SMILESN#Cc1cccc(C2Nc3ccccc3S2)c1
InChIInChI=1S/C14H10N2S/c15-9-10-4-3-5-11(8-10)14-16-12-6-1-2-7-13(12)17-14/h1-8,14,16H
InChIKeyWVQCOBFNQKDELC-UHFFFAOYSA-N
XLogP3.77
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,3-benzothiazol-2-yl)benzonitrile?
The IUPAC name of 3-(2,3-dihydro-1,3-benzothiazol-2-yl)benzonitrile (CID 3006707) is 3-(2,3-dihydro-1,3-benzothiazol-2-yl)benzonitrile.
What is the SMILES notation for 3-(2,3-dihydro-1,3-benzothiazol-2-yl)benzonitrile?
The canonical SMILES for 3-(2,3-dihydro-1,3-benzothiazol-2-yl)benzonitrile is N#Cc1cccc(C2Nc3ccccc3S2)c1.
What is the InChIKey of 3-(2,3-dihydro-1,3-benzothiazol-2-yl)benzonitrile?
The InChIKey is WVQCOBFNQKDELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2S/c15-9-10-4-3-5-11(8-10)14-16-12-6-1-2-7-13(12)17-14/h1-8,14,16H.
What are the key properties of 3-(2,3-dihydro-1,3-benzothiazol-2-yl)benzonitrile?
3-(2,3-dihydro-1,3-benzothiazol-2-yl)benzonitrile has a molecular weight of 238.31 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,3-benzothiazol-2-yl)benzonitrile is sourced from PubChem (CID 3006707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).