2-(7-chloro-1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine

C13H11ClN2O2S — CID 55085549

IUPAC2-(7-chloro-1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine
SMILESClc1cc(-c2nc3c(s2)CNCC3)cc2c1OCO2
InChIInChI=1S/C13H11ClN2O2S/c14-8-3-7(4-10-12(8)18-6-17-10)13-16-9-1-2-15-5-11(9)19-13/h3-4,15H,1-2,5-6H2
InChIKeyDROXZFPALGXQSX-UHFFFAOYSA-N
MW294.76 g/mol
LogP2.84
Rot. Bonds1

About 2-(7-chloro-1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine

2-(7-chloro-1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine (PubChem CID 55085549) has the molecular formula C13H11ClN2O2S and a molecular weight of 294.76 g/mol. Its IUPAC name is 2-(7-chloro-1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine.

Molecular Properties

Compound Name2-(7-chloro-1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine
PubChem CID55085549
Molecular FormulaC13H11ClN2O2S
Molecular Weight294.76 g/mol
Exact Mass294.02
IUPAC Name2-(7-chloro-1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine
SMILESClc1cc(-c2nc3c(s2)CNCC3)cc2c1OCO2
InChIInChI=1S/C13H11ClN2O2S/c14-8-3-7(4-10-12(8)18-6-17-10)13-16-9-1-2-15-5-11(9)19-13/h3-4,15H,1-2,5-6H2
InChIKeyDROXZFPALGXQSX-UHFFFAOYSA-N
XLogP2.84
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine?
The IUPAC name of 2-(7-chloro-1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine (CID 55085549) is 2-(7-chloro-1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine.
What is the SMILES notation for 2-(7-chloro-1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine?
The canonical SMILES for 2-(7-chloro-1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine is Clc1cc(-c2nc3c(s2)CNCC3)cc2c1OCO2.
What is the InChIKey of 2-(7-chloro-1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine?
The InChIKey is DROXZFPALGXQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2S/c14-8-3-7(4-10-12(8)18-6-17-10)13-16-9-1-2-15-5-11(9)19-13/h3-4,15H,1-2,5-6H2.
What are the key properties of 2-(7-chloro-1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine?
2-(7-chloro-1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine has a molecular weight of 294.76 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine is sourced from PubChem (CID 55085549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).