2-(1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,3-thiazole

C11H11NO2S — CID 70862661

IUPAC2-(1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,3-thiazole
SMILESCC1CSC(c2ccc3c(c2)OCO3)=N1
InChIInChI=1S/C11H11NO2S/c1-7-5-15-11(12-7)8-2-3-9-10(4-8)14-6-13-9/h2-4,7H,5-6H2,1H3
InChIKeyQUILKLDOVTTZAU-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.30
Rot. Bonds1

About 2-(1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,3-thiazole

2-(1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,3-thiazole (PubChem CID 70862661) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,3-thiazole
PubChem CID70862661
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,3-thiazole
SMILESCC1CSC(c2ccc3c(c2)OCO3)=N1
InChIInChI=1S/C11H11NO2S/c1-7-5-15-11(12-7)8-2-3-9-10(4-8)14-6-13-9/h2-4,7H,5-6H2,1H3
InChIKeyQUILKLDOVTTZAU-UHFFFAOYSA-N
XLogP2.30
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,3-thiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,3-thiazole (CID 70862661) is 2-(1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,3-thiazole is CC1CSC(c2ccc3c(c2)OCO3)=N1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,3-thiazole?
The InChIKey is QUILKLDOVTTZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-7-5-15-11(12-7)8-2-3-9-10(4-8)14-6-13-9/h2-4,7H,5-6H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,3-thiazole?
2-(1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,3-thiazole has a molecular weight of 221.28 g/mol, XLogP of 2.30, 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)-4-methyl-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 70862661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).