7-(1,3-dioxolan-2-yl)-1,3-benzothiazole

C10H9NO2S — CID 121411091

IUPAC7-(1,3-dioxolan-2-yl)-1,3-benzothiazole
SMILESc1cc(C2OCCO2)c2scnc2c1
InChIInChI=1S/C10H9NO2S/c1-2-7(10-12-4-5-13-10)9-8(3-1)11-6-14-9/h1-3,6,10H,4-5H2
InChIKeyVYTBCRQXFVCNJZ-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.34
Rot. Bonds1

About 7-(1,3-dioxolan-2-yl)-1,3-benzothiazole

7-(1,3-dioxolan-2-yl)-1,3-benzothiazole (PubChem CID 121411091) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 7-(1,3-dioxolan-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name7-(1,3-dioxolan-2-yl)-1,3-benzothiazole
PubChem CID121411091
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name7-(1,3-dioxolan-2-yl)-1,3-benzothiazole
SMILESc1cc(C2OCCO2)c2scnc2c1
InChIInChI=1S/C10H9NO2S/c1-2-7(10-12-4-5-13-10)9-8(3-1)11-6-14-9/h1-3,6,10H,4-5H2
InChIKeyVYTBCRQXFVCNJZ-UHFFFAOYSA-N
XLogP2.34
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-dioxolan-2-yl)-1,3-benzothiazole?
The IUPAC name of 7-(1,3-dioxolan-2-yl)-1,3-benzothiazole (CID 121411091) is 7-(1,3-dioxolan-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 7-(1,3-dioxolan-2-yl)-1,3-benzothiazole?
The canonical SMILES for 7-(1,3-dioxolan-2-yl)-1,3-benzothiazole is c1cc(C2OCCO2)c2scnc2c1.
What is the InChIKey of 7-(1,3-dioxolan-2-yl)-1,3-benzothiazole?
The InChIKey is VYTBCRQXFVCNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-2-7(10-12-4-5-13-10)9-8(3-1)11-6-14-9/h1-3,6,10H,4-5H2.
What are the key properties of 7-(1,3-dioxolan-2-yl)-1,3-benzothiazole?
7-(1,3-dioxolan-2-yl)-1,3-benzothiazole has a molecular weight of 207.25 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-dioxolan-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 121411091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).