2-chloro-4,7-dimethoxy-1,3-benzothiazole

C9H8ClNO2S — CID 2049882

IUPAC2-chloro-4,7-dimethoxy-1,3-benzothiazole
SMILESCOc1ccc(OC)c2sc(Cl)nc12
InChIInChI=1S/C9H8ClNO2S/c1-12-5-3-4-6(13-2)8-7(5)11-9(10)14-8/h3-4H,1-2H3
InChIKeyHHZVUGPLXAGVOJ-UHFFFAOYSA-N
MW229.69 g/mol
LogP2.97
Rot. Bonds2

About 2-chloro-4,7-dimethoxy-1,3-benzothiazole

2-chloro-4,7-dimethoxy-1,3-benzothiazole (PubChem CID 2049882) has the molecular formula C9H8ClNO2S and a molecular weight of 229.69 g/mol. Its IUPAC name is 2-chloro-4,7-dimethoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-chloro-4,7-dimethoxy-1,3-benzothiazole
PubChem CID2049882
Molecular FormulaC9H8ClNO2S
Molecular Weight229.69 g/mol
Exact Mass229.00
IUPAC Name2-chloro-4,7-dimethoxy-1,3-benzothiazole
SMILESCOc1ccc(OC)c2sc(Cl)nc12
InChIInChI=1S/C9H8ClNO2S/c1-12-5-3-4-6(13-2)8-7(5)11-9(10)14-8/h3-4H,1-2H3
InChIKeyHHZVUGPLXAGVOJ-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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Related Compounds

2-Chloro-4-methoxy-1,3-benzothiazole
CID 2049862
4,7-Dimethoxy-1,3-benzothiazol-2-amine
CID 2049898
4,7-Dimethoxy-2-piperidin-1-yl-1,3-benzothiazole
CID 3240141
2-Chloro-4-ethoxy-1,3-benzothiazole
CID 2049863
4,7-Diethoxy-2-methyl-1,3-benzothiazole
CID 762833
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide
CID 2150742
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)pentanamide
CID 2150748
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)butanamide
CID 2150761
4,7-Dimethoxy-2-methyl-3-propyl-1,3-benzothiazol-3-ium iodide
CID 2857787
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 5310571
4-Methoxy-1,3-benzothiazole
CID 12631858
2-Chloro-5-methoxybenzothiazole
CID 7059200

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,7-dimethoxy-1,3-benzothiazole?
The IUPAC name of 2-chloro-4,7-dimethoxy-1,3-benzothiazole (CID 2049882) is 2-chloro-4,7-dimethoxy-1,3-benzothiazole.
What is the SMILES notation for 2-chloro-4,7-dimethoxy-1,3-benzothiazole?
The canonical SMILES for 2-chloro-4,7-dimethoxy-1,3-benzothiazole is COc1ccc(OC)c2sc(Cl)nc12.
What is the InChIKey of 2-chloro-4,7-dimethoxy-1,3-benzothiazole?
The InChIKey is HHZVUGPLXAGVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO2S/c1-12-5-3-4-6(13-2)8-7(5)11-9(10)14-8/h3-4H,1-2H3.
What are the key properties of 2-chloro-4,7-dimethoxy-1,3-benzothiazole?
2-chloro-4,7-dimethoxy-1,3-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 2-chloro-4,7-dimethoxy-1,3-benzothiazole is sourced from PubChem (CID 2049882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).