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

C8H4ClNO2S — CID 2049884

IUPAC6-chloro-[1,3]dioxolo[4,5-f][1,3]benzothiazole
SMILESClc1nc2cc3c(cc2s1)OCO3
InChIInChI=1S/C8H4ClNO2S/c9-8-10-4-1-5-6(12-3-11-5)2-7(4)13-8/h1-2H,3H2
InChIKeyWZRZVJFFQLMHCP-UHFFFAOYSA-N
MW213.64 g/mol
LogP2.68
Rot. Bonds

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

6-chloro-[1,3]dioxolo[4,5-f][1,3]benzothiazole (PubChem CID 2049884) has the molecular formula C8H4ClNO2S and a molecular weight of 213.64 g/mol. Its IUPAC name is 6-chloro-[1,3]dioxolo[4,5-f][1,3]benzothiazole.

Molecular Properties

Compound Name6-chloro-[1,3]dioxolo[4,5-f][1,3]benzothiazole
PubChem CID2049884
Molecular FormulaC8H4ClNO2S
Molecular Weight213.64 g/mol
Exact Mass212.97
IUPAC Name6-chloro-[1,3]dioxolo[4,5-f][1,3]benzothiazole
SMILESClc1nc2cc3c(cc2s1)OCO3
InChIInChI=1S/C8H4ClNO2S/c9-8-10-4-1-5-6(12-3-11-5)2-7(4)13-8/h1-2H,3H2
InChIKeyWZRZVJFFQLMHCP-UHFFFAOYSA-N
XLogP2.68
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.64
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-[1,3]dioxolo[4,5-f][1,3]benzothiazole?
The IUPAC name of 6-chloro-[1,3]dioxolo[4,5-f][1,3]benzothiazole (CID 2049884) is 6-chloro-[1,3]dioxolo[4,5-f][1,3]benzothiazole.
What is the SMILES notation for 6-chloro-[1,3]dioxolo[4,5-f][1,3]benzothiazole?
The canonical SMILES for 6-chloro-[1,3]dioxolo[4,5-f][1,3]benzothiazole is Clc1nc2cc3c(cc2s1)OCO3.
What is the InChIKey of 6-chloro-[1,3]dioxolo[4,5-f][1,3]benzothiazole?
The InChIKey is WZRZVJFFQLMHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClNO2S/c9-8-10-4-1-5-6(12-3-11-5)2-7(4)13-8/h1-2H,3H2.
What are the key properties of 6-chloro-[1,3]dioxolo[4,5-f][1,3]benzothiazole?
6-chloro-[1,3]dioxolo[4,5-f][1,3]benzothiazole has a molecular weight of 213.64 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-[1,3]dioxolo[4,5-f][1,3]benzothiazole is sourced from PubChem (CID 2049884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).