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

C9H5ClN2OS — CID 58427760

IUPAC5-chloro-6-methoxy-1,3-benzothiazole-2-carbonitrile
SMILESCOc1cc2sc(C#N)nc2cc1Cl
InChIInChI=1S/C9H5ClN2OS/c1-13-7-3-8-6(2-5(7)10)12-9(4-11)14-8/h2-3H,1H3
InChIKeyDQUANRHPIXGCPM-UHFFFAOYSA-N
MW224.67 g/mol
LogP2.83
Rot. Bonds1

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

5-chloro-6-methoxy-1,3-benzothiazole-2-carbonitrile (PubChem CID 58427760) has the molecular formula C9H5ClN2OS and a molecular weight of 224.67 g/mol. Its IUPAC name is 5-chloro-6-methoxy-1,3-benzothiazole-2-carbonitrile.

Molecular Properties

Compound Name5-chloro-6-methoxy-1,3-benzothiazole-2-carbonitrile
PubChem CID58427760
Molecular FormulaC9H5ClN2OS
Molecular Weight224.67 g/mol
Exact Mass223.98
IUPAC Name5-chloro-6-methoxy-1,3-benzothiazole-2-carbonitrile
SMILESCOc1cc2sc(C#N)nc2cc1Cl
InChIInChI=1S/C9H5ClN2OS/c1-13-7-3-8-6(2-5(7)10)12-9(4-11)14-8/h2-3H,1H3
InChIKeyDQUANRHPIXGCPM-UHFFFAOYSA-N
XLogP2.83
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.67
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-methoxy-1,3-benzothiazole-2-carbonitrile?
The IUPAC name of 5-chloro-6-methoxy-1,3-benzothiazole-2-carbonitrile (CID 58427760) is 5-chloro-6-methoxy-1,3-benzothiazole-2-carbonitrile.
What is the SMILES notation for 5-chloro-6-methoxy-1,3-benzothiazole-2-carbonitrile?
The canonical SMILES for 5-chloro-6-methoxy-1,3-benzothiazole-2-carbonitrile is COc1cc2sc(C#N)nc2cc1Cl.
What is the InChIKey of 5-chloro-6-methoxy-1,3-benzothiazole-2-carbonitrile?
The InChIKey is DQUANRHPIXGCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2OS/c1-13-7-3-8-6(2-5(7)10)12-9(4-11)14-8/h2-3H,1H3.
What are the key properties of 5-chloro-6-methoxy-1,3-benzothiazole-2-carbonitrile?
5-chloro-6-methoxy-1,3-benzothiazole-2-carbonitrile has a molecular weight of 224.67 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-methoxy-1,3-benzothiazole-2-carbonitrile is sourced from PubChem (CID 58427760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).