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

C16H12ClNO3S — CID 2987831

IUPAC2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2ccc3c(c2)OCO3)N1c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClNO3S/c17-11-2-4-12(5-3-11)18-15(19)8-22-16(18)10-1-6-13-14(7-10)21-9-20-13/h1-7,16H,8-9H2
InChIKeyUNDXDEFMFNFZQI-UHFFFAOYSA-N
MW333.80 g/mol
LogP3.85
Rot. Bonds2

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

2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1,3-thiazolidin-4-one (PubChem CID 2987831) has the molecular formula C16H12ClNO3S and a molecular weight of 333.80 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1,3-thiazolidin-4-one
PubChem CID2987831
Molecular FormulaC16H12ClNO3S
Molecular Weight333.80 g/mol
Exact Mass333.02
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2ccc3c(c2)OCO3)N1c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClNO3S/c17-11-2-4-12(5-3-11)18-15(19)8-22-16(18)10-1-6-13-14(7-10)21-9-20-13/h1-7,16H,8-9H2
InChIKeyUNDXDEFMFNFZQI-UHFFFAOYSA-N
XLogP3.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1,3-thiazolidin-4-one (CID 2987831) is 2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1,3-thiazolidin-4-one is O=C1CSC(c2ccc3c(c2)OCO3)N1c1ccc(Cl)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1,3-thiazolidin-4-one?
The InChIKey is UNDXDEFMFNFZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3S/c17-11-2-4-12(5-3-11)18-15(19)8-22-16(18)10-1-6-13-14(7-10)21-9-20-13/h1-7,16H,8-9H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1,3-thiazolidin-4-one?
2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1,3-thiazolidin-4-one has a molecular weight of 333.80 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 2987831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).