3-chloro-5,6-dimethoxy-1,2-benzothiazole

C9H8ClNO2S — CID 67696171

IUPAC3-chloro-5,6-dimethoxy-1,2-benzothiazole
SMILESCOc1cc2snc(Cl)c2cc1OC
InChIInChI=1S/C9H8ClNO2S/c1-12-6-3-5-8(4-7(6)13-2)14-11-9(5)10/h3-4H,1-2H3
InChIKeyJJLCVRZDKDAIGW-UHFFFAOYSA-N
MW229.69 g/mol
LogP2.97
Rot. Bonds2

About 3-chloro-5,6-dimethoxy-1,2-benzothiazole

3-chloro-5,6-dimethoxy-1,2-benzothiazole (PubChem CID 67696171) has the molecular formula C9H8ClNO2S and a molecular weight of 229.69 g/mol. Its IUPAC name is 3-chloro-5,6-dimethoxy-1,2-benzothiazole.

Molecular Properties

Compound Name3-chloro-5,6-dimethoxy-1,2-benzothiazole
PubChem CID67696171
Molecular FormulaC9H8ClNO2S
Molecular Weight229.69 g/mol
Exact Mass229.00
IUPAC Name3-chloro-5,6-dimethoxy-1,2-benzothiazole
SMILESCOc1cc2snc(Cl)c2cc1OC
InChIInChI=1S/C9H8ClNO2S/c1-12-6-3-5-8(4-7(6)13-2)14-11-9(5)10/h3-4H,1-2H3
InChIKeyJJLCVRZDKDAIGW-UHFFFAOYSA-N
XLogP2.97
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.69
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5,6-dimethoxy-1,2-benzothiazole?
The IUPAC name of 3-chloro-5,6-dimethoxy-1,2-benzothiazole (CID 67696171) is 3-chloro-5,6-dimethoxy-1,2-benzothiazole.
What is the SMILES notation for 3-chloro-5,6-dimethoxy-1,2-benzothiazole?
The canonical SMILES for 3-chloro-5,6-dimethoxy-1,2-benzothiazole is COc1cc2snc(Cl)c2cc1OC.
What is the InChIKey of 3-chloro-5,6-dimethoxy-1,2-benzothiazole?
The InChIKey is JJLCVRZDKDAIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO2S/c1-12-6-3-5-8(4-7(6)13-2)14-11-9(5)10/h3-4H,1-2H3.
What are the key properties of 3-chloro-5,6-dimethoxy-1,2-benzothiazole?
3-chloro-5,6-dimethoxy-1,2-benzothiazole has a molecular weight of 229.69 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5,6-dimethoxy-1,2-benzothiazole is sourced from PubChem (CID 67696171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).