2-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethoxymethyl)-1,3-thiazole

C17H14N2O3S — CID 20624493

IUPAC2-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethoxymethyl)-1,3-thiazole
SMILESc1ccc(COCc2csc(-c3ccc4c(c3)OCO4)n2)nc1
InChIInChI=1S/C17H14N2O3S/c1-2-6-18-13(3-1)8-20-9-14-10-23-17(19-14)12-4-5-15-16(7-12)22-11-21-15/h1-7,10H,8-9,11H2
InChIKeyVLUCAXYGTDCBNP-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.65
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethoxymethyl)-1,3-thiazole

2-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethoxymethyl)-1,3-thiazole (PubChem CID 20624493) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethoxymethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethoxymethyl)-1,3-thiazole
PubChem CID20624493
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethoxymethyl)-1,3-thiazole
SMILESc1ccc(COCc2csc(-c3ccc4c(c3)OCO4)n2)nc1
InChIInChI=1S/C17H14N2O3S/c1-2-6-18-13(3-1)8-20-9-14-10-23-17(19-14)12-4-5-15-16(7-12)22-11-21-15/h1-7,10H,8-9,11H2
InChIKeyVLUCAXYGTDCBNP-UHFFFAOYSA-N
XLogP3.65
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethoxymethyl)-1,3-thiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethoxymethyl)-1,3-thiazole (CID 20624493) is 2-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethoxymethyl)-1,3-thiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethoxymethyl)-1,3-thiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethoxymethyl)-1,3-thiazole is c1ccc(COCc2csc(-c3ccc4c(c3)OCO4)n2)nc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethoxymethyl)-1,3-thiazole?
The InChIKey is VLUCAXYGTDCBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-2-6-18-13(3-1)8-20-9-14-10-23-17(19-14)12-4-5-15-16(7-12)22-11-21-15/h1-7,10H,8-9,11H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethoxymethyl)-1,3-thiazole?
2-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethoxymethyl)-1,3-thiazole has a molecular weight of 326.38 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethoxymethyl)-1,3-thiazole is sourced from PubChem (CID 20624493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).