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

C18H17NO5S — CID 3574454

IUPAC2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)CSC2c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C18H17NO5S/c1-21-13-6-4-12(8-15(13)22-2)19-17(20)9-25-18(19)11-3-5-14-16(7-11)24-10-23-14/h3-8,18H,9-10H2,1-2H3
InChIKeyONKSWENUBZMQLU-UHFFFAOYSA-N
MW359.40 g/mol
LogP3.21
Rot. Bonds4

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

2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)-1,3-thiazolidin-4-one (PubChem CID 3574454) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)-1,3-thiazolidin-4-one
PubChem CID3574454
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)CSC2c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C18H17NO5S/c1-21-13-6-4-12(8-15(13)22-2)19-17(20)9-25-18(19)11-3-5-14-16(7-11)24-10-23-14/h3-8,18H,9-10H2,1-2H3
InChIKeyONKSWENUBZMQLU-UHFFFAOYSA-N
XLogP3.21
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)-1,3-thiazolidin-4-one (CID 3574454) is 2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)CSC2c2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)-1,3-thiazolidin-4-one?
The InChIKey is ONKSWENUBZMQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S/c1-21-13-6-4-12(8-15(13)22-2)19-17(20)9-25-18(19)11-3-5-14-16(7-11)24-10-23-14/h3-8,18H,9-10H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)-1,3-thiazolidin-4-one?
2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)-1,3-thiazolidin-4-one has a molecular weight of 359.40 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3574454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).