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

C16H12BrNO3S — CID 4194182

IUPAC2-(6-bromo-1,3-benzodioxol-5-yl)-3-phenyl-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2cc3c(cc2Br)OCO3)N1c1ccccc1
InChIInChI=1S/C16H12BrNO3S/c17-12-7-14-13(20-9-21-14)6-11(12)16-18(15(19)8-22-16)10-4-2-1-3-5-10/h1-7,16H,8-9H2
InChIKeyTYIBYTGECANIRQ-UHFFFAOYSA-N
MW378.25 g/mol
LogP3.96
Rot. Bonds2

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

2-(6-bromo-1,3-benzodioxol-5-yl)-3-phenyl-1,3-thiazolidin-4-one (PubChem CID 4194182) has the molecular formula C16H12BrNO3S and a molecular weight of 378.25 g/mol. Its IUPAC name is 2-(6-bromo-1,3-benzodioxol-5-yl)-3-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(6-bromo-1,3-benzodioxol-5-yl)-3-phenyl-1,3-thiazolidin-4-one
PubChem CID4194182
Molecular FormulaC16H12BrNO3S
Molecular Weight378.25 g/mol
Exact Mass376.97
IUPAC Name2-(6-bromo-1,3-benzodioxol-5-yl)-3-phenyl-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2cc3c(cc2Br)OCO3)N1c1ccccc1
InChIInChI=1S/C16H12BrNO3S/c17-12-7-14-13(20-9-21-14)6-11(12)16-18(15(19)8-22-16)10-4-2-1-3-5-10/h1-7,16H,8-9H2
InChIKeyTYIBYTGECANIRQ-UHFFFAOYSA-N
XLogP3.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 53.96
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-phenyl-1,3-thiazolidin-4-one?
The IUPAC name of 2-(6-bromo-1,3-benzodioxol-5-yl)-3-phenyl-1,3-thiazolidin-4-one (CID 4194182) is 2-(6-bromo-1,3-benzodioxol-5-yl)-3-phenyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(6-bromo-1,3-benzodioxol-5-yl)-3-phenyl-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(6-bromo-1,3-benzodioxol-5-yl)-3-phenyl-1,3-thiazolidin-4-one is O=C1CSC(c2cc3c(cc2Br)OCO3)N1c1ccccc1.
What is the InChIKey of 2-(6-bromo-1,3-benzodioxol-5-yl)-3-phenyl-1,3-thiazolidin-4-one?
The InChIKey is TYIBYTGECANIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO3S/c17-12-7-14-13(20-9-21-14)6-11(12)16-18(15(19)8-22-16)10-4-2-1-3-5-10/h1-7,16H,8-9H2.
What are the key properties of 2-(6-bromo-1,3-benzodioxol-5-yl)-3-phenyl-1,3-thiazolidin-4-one?
2-(6-bromo-1,3-benzodioxol-5-yl)-3-phenyl-1,3-thiazolidin-4-one has a molecular weight of 378.25 g/mol, XLogP of 3.96, 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-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 4194182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).