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

C17H14BrNO3S — CID 4194188

IUPAC2-(6-bromo-1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1,3-thiazolidin-4-one
SMILESCc1cccc(N2C(=O)CSC2c2cc3c(cc2Br)OCO3)c1
InChIInChI=1S/C17H14BrNO3S/c1-10-3-2-4-11(5-10)19-16(20)8-23-17(19)12-6-14-15(7-13(12)18)22-9-21-14/h2-7,17H,8-9H2,1H3
InChIKeyRLOOWBFONWMLIB-UHFFFAOYSA-N
MW392.27 g/mol
LogP4.26
Rot. Bonds2

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

2-(6-bromo-1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1,3-thiazolidin-4-one (PubChem CID 4194188) has the molecular formula C17H14BrNO3S and a molecular weight of 392.27 g/mol. Its IUPAC name is 2-(6-bromo-1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(6-bromo-1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1,3-thiazolidin-4-one
PubChem CID4194188
Molecular FormulaC17H14BrNO3S
Molecular Weight392.27 g/mol
Exact Mass390.99
IUPAC Name2-(6-bromo-1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1,3-thiazolidin-4-one
SMILESCc1cccc(N2C(=O)CSC2c2cc3c(cc2Br)OCO3)c1
InChIInChI=1S/C17H14BrNO3S/c1-10-3-2-4-11(5-10)19-16(20)8-23-17(19)12-6-14-15(7-13(12)18)22-9-21-14/h2-7,17H,8-9H2,1H3
InChIKeyRLOOWBFONWMLIB-UHFFFAOYSA-N
XLogP4.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 54.26
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-(3-methylphenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-(6-bromo-1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1,3-thiazolidin-4-one (CID 4194188) is 2-(6-bromo-1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(6-bromo-1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(6-bromo-1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1,3-thiazolidin-4-one is Cc1cccc(N2C(=O)CSC2c2cc3c(cc2Br)OCO3)c1.
What is the InChIKey of 2-(6-bromo-1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1,3-thiazolidin-4-one?
The InChIKey is RLOOWBFONWMLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO3S/c1-10-3-2-4-11(5-10)19-16(20)8-23-17(19)12-6-14-15(7-13(12)18)22-9-21-14/h2-7,17H,8-9H2,1H3.
What are the key properties of 2-(6-bromo-1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1,3-thiazolidin-4-one?
2-(6-bromo-1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1,3-thiazolidin-4-one has a molecular weight of 392.27 g/mol, XLogP of 4.26, 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-(3-methylphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 4194188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).