1,3-benzothiazole-5-carbonitrile

C8H4N2S — CID 10702104

IUPAC1,3-benzothiazole-5-carbonitrile
SMILESN#Cc1ccc2scnc2c1
InChIInChI=1S/C8H4N2S/c9-4-6-1-2-8-7(3-6)10-5-11-8/h1-3,5H
InChIKeyKZWJUNXNZGVOOS-UHFFFAOYSA-N
MW160.20 g/mol
LogP2.17
Rot. Bonds

About 1,3-benzothiazole-5-carbonitrile

1,3-benzothiazole-5-carbonitrile (PubChem CID 10702104) has the molecular formula C8H4N2S and a molecular weight of 160.20 g/mol. Its IUPAC name is 1,3-benzothiazole-5-carbonitrile.

Molecular Properties

Compound Name1,3-benzothiazole-5-carbonitrile
PubChem CID10702104
Molecular FormulaC8H4N2S
Molecular Weight160.20 g/mol
Exact Mass160.01
IUPAC Name1,3-benzothiazole-5-carbonitrile
SMILESN#Cc1ccc2scnc2c1
InChIInChI=1S/C8H4N2S/c9-4-6-1-2-8-7(3-6)10-5-11-8/h1-3,5H
InChIKeyKZWJUNXNZGVOOS-UHFFFAOYSA-N
XLogP2.17
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.20
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzothiazol-5-yl)ethynyl thiohypoiodite
CID 162381959
2-(1,3-benzothiazol-5-yl)acetonitrile
CID 82490527
azane;5-methyl-1,3-benzothiazole
CID 174920703
5-methyl-1,3-benzothiazole-6-carbonitrile
CID 129148958
1,3-benzothiazol-5-ol
CID 3596506
1,3-benzothiazole-5-thiol
CID 14944486
2-[1,3-benzothiazol-5-yl(hydroxy)methylidene]propanedinitrile
CID 121276903
2-(1,3-benzothiazol-5-ylmethylimino)propanedinitrile
CID 167561437
5-(1,3-benzothiazol-5-ylamino)pyrazine-2-carbonitrile
CID 100621011
N-(4-cyanophenyl)-1,3-benzothiazole-6-carboxamide
CID 2092315
azane;1,3-benzothiazole
CID 68815700
5-(difluoromethyl)-1,3-benzothiazole
CID 84660003

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole-5-carbonitrile?
The IUPAC name of 1,3-benzothiazole-5-carbonitrile (CID 10702104) is 1,3-benzothiazole-5-carbonitrile.
What is the SMILES notation for 1,3-benzothiazole-5-carbonitrile?
The canonical SMILES for 1,3-benzothiazole-5-carbonitrile is N#Cc1ccc2scnc2c1.
What is the InChIKey of 1,3-benzothiazole-5-carbonitrile?
The InChIKey is KZWJUNXNZGVOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2S/c9-4-6-1-2-8-7(3-6)10-5-11-8/h1-3,5H.
What are the key properties of 1,3-benzothiazole-5-carbonitrile?
1,3-benzothiazole-5-carbonitrile has a molecular weight of 160.20 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole-5-carbonitrile is sourced from PubChem (CID 10702104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).