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

C16H11BrFNO3S — CID 6616100

IUPAC2-(6-bromo-1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2cc3c(cc2Br)OCO3)N1c1ccccc1F
InChIInChI=1S/C16H11BrFNO3S/c17-10-6-14-13(21-8-22-14)5-9(10)16-19(15(20)7-23-16)12-4-2-1-3-11(12)18/h1-6,16H,7-8H2
InChIKeyUIXVBHRTPNSJJU-UHFFFAOYSA-N
MW396.24 g/mol
LogP4.10
Rot. Bonds2

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

2-(6-bromo-1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1,3-thiazolidin-4-one (PubChem CID 6616100) has the molecular formula C16H11BrFNO3S and a molecular weight of 396.24 g/mol. Its IUPAC name is 2-(6-bromo-1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(6-bromo-1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1,3-thiazolidin-4-one
PubChem CID6616100
Molecular FormulaC16H11BrFNO3S
Molecular Weight396.24 g/mol
Exact Mass394.96
IUPAC Name2-(6-bromo-1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2cc3c(cc2Br)OCO3)N1c1ccccc1F
InChIInChI=1S/C16H11BrFNO3S/c17-10-6-14-13(21-8-22-14)5-9(10)16-19(15(20)7-23-16)12-4-2-1-3-11(12)18/h1-6,16H,7-8H2
InChIKeyUIXVBHRTPNSJJU-UHFFFAOYSA-N
XLogP4.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-(6-bromo-1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1,3-thiazolidin-4-one (CID 6616100) is 2-(6-bromo-1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(6-bromo-1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(6-bromo-1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1,3-thiazolidin-4-one is O=C1CSC(c2cc3c(cc2Br)OCO3)N1c1ccccc1F.
What is the InChIKey of 2-(6-bromo-1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1,3-thiazolidin-4-one?
The InChIKey is UIXVBHRTPNSJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFNO3S/c17-10-6-14-13(21-8-22-14)5-9(10)16-19(15(20)7-23-16)12-4-2-1-3-11(12)18/h1-6,16H,7-8H2.
What are the key properties of 2-(6-bromo-1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1,3-thiazolidin-4-one?
2-(6-bromo-1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1,3-thiazolidin-4-one has a molecular weight of 396.24 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 6616100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).