6-chloro-2-methyl-1,3-benzothiazole-5-carbonitrile

C9H5ClN2S — CID 130063324

IUPAC6-chloro-2-methyl-1,3-benzothiazole-5-carbonitrile
SMILESCc1nc2cc(C#N)c(Cl)cc2s1
InChIInChI=1S/C9H5ClN2S/c1-5-12-8-2-6(4-11)7(10)3-9(8)13-5/h2-3H,1H3
InChIKeyCAMNCXDHPVGEBP-UHFFFAOYSA-N
MW208.67 g/mol
LogP3.13
Rot. Bonds

About 6-chloro-2-methyl-1,3-benzothiazole-5-carbonitrile

6-chloro-2-methyl-1,3-benzothiazole-5-carbonitrile (PubChem CID 130063324) has the molecular formula C9H5ClN2S and a molecular weight of 208.67 g/mol. Its IUPAC name is 6-chloro-2-methyl-1,3-benzothiazole-5-carbonitrile.

Molecular Properties

Compound Name6-chloro-2-methyl-1,3-benzothiazole-5-carbonitrile
PubChem CID130063324
Molecular FormulaC9H5ClN2S
Molecular Weight208.67 g/mol
Exact Mass207.99
IUPAC Name6-chloro-2-methyl-1,3-benzothiazole-5-carbonitrile
SMILESCc1nc2cc(C#N)c(Cl)cc2s1
InChIInChI=1S/C9H5ClN2S/c1-5-12-8-2-6(4-11)7(10)3-9(8)13-5/h2-3H,1H3
InChIKeyCAMNCXDHPVGEBP-UHFFFAOYSA-N
XLogP3.13
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.67
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-1,3-benzothiazole-5-carbonitrile?
The IUPAC name of 6-chloro-2-methyl-1,3-benzothiazole-5-carbonitrile (CID 130063324) is 6-chloro-2-methyl-1,3-benzothiazole-5-carbonitrile.
What is the SMILES notation for 6-chloro-2-methyl-1,3-benzothiazole-5-carbonitrile?
The canonical SMILES for 6-chloro-2-methyl-1,3-benzothiazole-5-carbonitrile is Cc1nc2cc(C#N)c(Cl)cc2s1.
What is the InChIKey of 6-chloro-2-methyl-1,3-benzothiazole-5-carbonitrile?
The InChIKey is CAMNCXDHPVGEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2S/c1-5-12-8-2-6(4-11)7(10)3-9(8)13-5/h2-3H,1H3.
What are the key properties of 6-chloro-2-methyl-1,3-benzothiazole-5-carbonitrile?
6-chloro-2-methyl-1,3-benzothiazole-5-carbonitrile has a molecular weight of 208.67 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-1,3-benzothiazole-5-carbonitrile is sourced from PubChem (CID 130063324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).