2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazolidine

C12H14BrNO2S — CID 66220137

IUPAC2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazolidine
SMILESCC1CSC(c2cc(Br)c3c(c2)OCCO3)N1
InChIInChI=1S/C12H14BrNO2S/c1-7-6-17-12(14-7)8-4-9(13)11-10(5-8)15-2-3-16-11/h4-5,7,12,14H,2-3,6H2,1H3
InChIKeyJZHAWLBMHDZCDZ-UHFFFAOYSA-N
MW316.22 g/mol
LogP2.94
Rot. Bonds1

About 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazolidine

2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazolidine (PubChem CID 66220137) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazolidine.

Molecular Properties

Compound Name2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazolidine
PubChem CID66220137
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Name2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazolidine
SMILESCC1CSC(c2cc(Br)c3c(c2)OCCO3)N1
InChIInChI=1S/C12H14BrNO2S/c1-7-6-17-12(14-7)8-4-9(13)11-10(5-8)15-2-3-16-11/h4-5,7,12,14H,2-3,6H2,1H3
InChIKeyJZHAWLBMHDZCDZ-UHFFFAOYSA-N
XLogP2.94
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazolidine?
The IUPAC name of 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazolidine (CID 66220137) is 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazolidine.
What is the SMILES notation for 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazolidine?
The canonical SMILES for 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazolidine is CC1CSC(c2cc(Br)c3c(c2)OCCO3)N1.
What is the InChIKey of 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazolidine?
The InChIKey is JZHAWLBMHDZCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2S/c1-7-6-17-12(14-7)8-4-9(13)11-10(5-8)15-2-3-16-11/h4-5,7,12,14H,2-3,6H2,1H3.
What are the key properties of 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazolidine?
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazolidine has a molecular weight of 316.22 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazolidine is sourced from PubChem (CID 66220137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).