6-chloro-1,3-benzothiazole-2-carbonitrile

C8H3ClN2S — CID 45077648

IUPAC6-chloro-1,3-benzothiazole-2-carbonitrile
SMILESN#Cc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C8H3ClN2S/c9-5-1-2-6-7(3-5)12-8(4-10)11-6/h1-3H
InChIKeyRUMVSECOWZNUAR-UHFFFAOYSA-N
MW194.65 g/mol
LogP2.82
Rot. Bonds

About 6-chloro-1,3-benzothiazole-2-carbonitrile

6-chloro-1,3-benzothiazole-2-carbonitrile (PubChem CID 45077648) has the molecular formula C8H3ClN2S and a molecular weight of 194.65 g/mol. Its IUPAC name is 6-chloro-1,3-benzothiazole-2-carbonitrile.

Molecular Properties

Compound Name6-chloro-1,3-benzothiazole-2-carbonitrile
PubChem CID45077648
Molecular FormulaC8H3ClN2S
Molecular Weight194.65 g/mol
Exact Mass193.97
IUPAC Name6-chloro-1,3-benzothiazole-2-carbonitrile
SMILESN#Cc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C8H3ClN2S/c9-5-1-2-6-7(3-5)12-8(4-10)11-6/h1-3H
InChIKeyRUMVSECOWZNUAR-UHFFFAOYSA-N
XLogP2.82
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.65
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1,3-benzothiazole-2-carbonitrile?
The IUPAC name of 6-chloro-1,3-benzothiazole-2-carbonitrile (CID 45077648) is 6-chloro-1,3-benzothiazole-2-carbonitrile.
What is the SMILES notation for 6-chloro-1,3-benzothiazole-2-carbonitrile?
The canonical SMILES for 6-chloro-1,3-benzothiazole-2-carbonitrile is N#Cc1nc2ccc(Cl)cc2s1.
What is the InChIKey of 6-chloro-1,3-benzothiazole-2-carbonitrile?
The InChIKey is RUMVSECOWZNUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClN2S/c9-5-1-2-6-7(3-5)12-8(4-10)11-6/h1-3H.
What are the key properties of 6-chloro-1,3-benzothiazole-2-carbonitrile?
6-chloro-1,3-benzothiazole-2-carbonitrile has a molecular weight of 194.65 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1,3-benzothiazole-2-carbonitrile is sourced from PubChem (CID 45077648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).