2-(6-bromo-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one

C17H14BrNO4S — CID 4194181

IUPAC2-(6-bromo-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)CSC2c2cc3c(cc2Br)OCO3)cc1
InChIInChI=1S/C17H14BrNO4S/c1-21-11-4-2-10(3-5-11)19-16(20)8-24-17(19)12-6-14-15(7-13(12)18)23-9-22-14/h2-7,17H,8-9H2,1H3
InChIKeyFNZJRUYPLCRFDE-UHFFFAOYSA-N
MW408.27 g/mol
LogP3.96
Rot. Bonds3

About 2-(6-bromo-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one

2-(6-bromo-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one (PubChem CID 4194181) has the molecular formula C17H14BrNO4S and a molecular weight of 408.27 g/mol. Its IUPAC name is 2-(6-bromo-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(6-bromo-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one
PubChem CID4194181
Molecular FormulaC17H14BrNO4S
Molecular Weight408.27 g/mol
Exact Mass406.98
IUPAC Name2-(6-bromo-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)CSC2c2cc3c(cc2Br)OCO3)cc1
InChIInChI=1S/C17H14BrNO4S/c1-21-11-4-2-10(3-5-11)19-16(20)8-24-17(19)12-6-14-15(7-13(12)18)23-9-22-14/h2-7,17H,8-9H2,1H3
InChIKeyFNZJRUYPLCRFDE-UHFFFAOYSA-N
XLogP3.96
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-(6-bromo-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one (CID 4194181) is 2-(6-bromo-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(6-bromo-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(6-bromo-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)CSC2c2cc3c(cc2Br)OCO3)cc1.
What is the InChIKey of 2-(6-bromo-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one?
The InChIKey is FNZJRUYPLCRFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO4S/c1-21-11-4-2-10(3-5-11)19-16(20)8-24-17(19)12-6-14-15(7-13(12)18)23-9-22-14/h2-7,17H,8-9H2,1H3.
What are the key properties of 2-(6-bromo-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one?
2-(6-bromo-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one has a molecular weight of 408.27 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 4194181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).