6-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazole

C9H7NO2S — CID 699474

IUPAC6-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazole
SMILESCc1nc2cc3c(cc2s1)OCO3
InChIInChI=1S/C9H7NO2S/c1-5-10-6-2-7-8(12-4-11-7)3-9(6)13-5/h2-3H,4H2,1H3
InChIKeyDYHNUNYGLLPGKS-UHFFFAOYSA-N
MW193.23 g/mol
LogP2.33
Rot. Bonds

About 6-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazole

6-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazole (PubChem CID 699474) has the molecular formula C9H7NO2S and a molecular weight of 193.23 g/mol. Its IUPAC name is 6-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazole.

Molecular Properties

Compound Name6-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazole
PubChem CID699474
Molecular FormulaC9H7NO2S
Molecular Weight193.23 g/mol
Exact Mass193.02
IUPAC Name6-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazole
SMILESCc1nc2cc3c(cc2s1)OCO3
InChIInChI=1S/C9H7NO2S/c1-5-10-6-2-7-8(12-4-11-7)3-9(6)13-5/h2-3H,4H2,1H3
InChIKeyDYHNUNYGLLPGKS-UHFFFAOYSA-N
XLogP2.33
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Benzothiazole, 5,6-dimethoxy-2-methyl-
CID 112829
6-Methoxy-2-methylbenzothiazole
CID 76254
5,6-Dimethoxy-1,3-benzothiazol-2-amine
CID 94938
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2,2-dimethylpropanamide
CID 7202949
N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1537190
5-Methoxy-2,3-dimethylbenzothiazol-3-ium iodide
CID 15811945
5-Methoxy-2-methylbenzothiazole
CID 76252
11-Chloro-4,6-dioxa-10-thia-12-azatricyclo(7.3.0.0,3,7)dodeca-1,3(7),8,11-tetraene
CID 2049884
4,6-Dioxa-10-thia-12-azatricyclo(7.3.0.0,3,7)dodeca-1,3(7),8,11-tetraen-11-amine
CID 2049900
2-Chloro-5,6-dimethoxy-1,3-benzothiazole
CID 7059202
5,6-dimethoxyBenzothiazole
CID 12269882
4-(5,6-Dimethoxy-1,3-benzothiazol-2-yl)aniline
CID 10803130

Frequently Asked Questions

What is the IUPAC name of 6-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazole?
The IUPAC name of 6-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazole (CID 699474) is 6-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazole.
What is the SMILES notation for 6-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazole?
The canonical SMILES for 6-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazole is Cc1nc2cc3c(cc2s1)OCO3.
What is the InChIKey of 6-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazole?
The InChIKey is DYHNUNYGLLPGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S/c1-5-10-6-2-7-8(12-4-11-7)3-9(6)13-5/h2-3H,4H2,1H3.
What are the key properties of 6-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazole?
6-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazole has a molecular weight of 193.23 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazole is sourced from PubChem (CID 699474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).