2-(1,3-benzodioxol-5-yl)-1,3-benzothiazole

C14H9NO2S — CID 781196

IUPAC2-(1,3-benzodioxol-5-yl)-1,3-benzothiazole
SMILESc1ccc2sc(-c3ccc4c(c3)OCO4)nc2c1
InChIInChI=1S/C14H9NO2S/c1-2-4-13-10(3-1)15-14(18-13)9-5-6-11-12(7-9)17-8-16-11/h1-7H,8H2
InChIKeyKFRUKJKGQSVNAD-UHFFFAOYSA-N
MW255.30 g/mol
LogP3.69
Rot. Bonds1

About 2-(1,3-benzodioxol-5-yl)-1,3-benzothiazole

2-(1,3-benzodioxol-5-yl)-1,3-benzothiazole (PubChem CID 781196) has the molecular formula C14H9NO2S and a molecular weight of 255.30 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1,3-benzothiazole
PubChem CID781196
Molecular FormulaC14H9NO2S
Molecular Weight255.30 g/mol
Exact Mass255.04
IUPAC Name2-(1,3-benzodioxol-5-yl)-1,3-benzothiazole
SMILESc1ccc2sc(-c3ccc4c(c3)OCO4)nc2c1
InChIInChI=1S/C14H9NO2S/c1-2-4-13-10(3-1)15-14(18-13)9-5-6-11-12(7-9)17-8-16-11/h1-7H,8H2
InChIKeyKFRUKJKGQSVNAD-UHFFFAOYSA-N
XLogP3.69
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Methoxyphenyl)benzothiazole
CID 95753
GW-610
CID 6712941
2-(1-(4-Piperonyl)piperazinyl)benzothiazole
CID 127902
2-(2'-Hydroxy-3'-methoxyphenyl)benzothiazole
CID 95754
2-(2-Methoxyphenyl)benzothiazole
CID 95764
2-(3,4-Diethoxyphenyl)-5-fluorobenzothiazole
CID 11666845
2-(3-Methoxyphenyl)-1,3-benzothiazole
CID 833673
4-(1,3-Benzothiazol-2-yl)-2-ethoxyphenol
CID 233994
2-(2,4,5-Trimethoxyphenyl)-1,3-benzothiazole
CID 1087077
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylthio)acetamide
CID 1243429
2-(3,4-Dimethoxyphenyl)benzothiazole
CID 241105
5-Fluoro-2-(3-hydroxy-4-methoxyphenyl)benzothiazole
CID 404992

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1,3-benzothiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1,3-benzothiazole (CID 781196) is 2-(1,3-benzodioxol-5-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1,3-benzothiazole is c1ccc2sc(-c3ccc4c(c3)OCO4)nc2c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1,3-benzothiazole?
The InChIKey is KFRUKJKGQSVNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO2S/c1-2-4-13-10(3-1)15-14(18-13)9-5-6-11-12(7-9)17-8-16-11/h1-7H,8H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1,3-benzothiazole?
2-(1,3-benzodioxol-5-yl)-1,3-benzothiazole has a molecular weight of 255.30 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1,3-benzothiazole is sourced from PubChem (CID 781196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).