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

C17H15NO4S — CID 653068

IUPAC2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)CSC2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H15NO4S/c1-20-13-5-3-12(4-6-13)18-16(19)9-23-17(18)11-2-7-14-15(8-11)22-10-21-14/h2-8,17H,9-10H2,1H3
InChIKeyJQBXBPDBVMWJNI-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.20
Rot. Bonds3

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

2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one (PubChem CID 653068) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one
PubChem CID653068
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)CSC2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H15NO4S/c1-20-13-5-3-12(4-6-13)18-16(19)9-23-17(18)11-2-7-14-15(8-11)22-10-21-14/h2-8,17H,9-10H2,1H3
InChIKeyJQBXBPDBVMWJNI-UHFFFAOYSA-N
XLogP3.20
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one (CID 653068) is 2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)CSC2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one?
The InChIKey is JQBXBPDBVMWJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-20-13-5-3-12(4-6-13)18-16(19)9-23-17(18)11-2-7-14-15(8-11)22-10-21-14/h2-8,17H,9-10H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one?
2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one has a molecular weight of 329.38 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 653068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).