5-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione

C12H13NO4S — CID 13103774

IUPAC5-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1cccc(CC2SC(=O)NC2=O)c1OC
InChIInChI=1S/C12H13NO4S/c1-16-8-5-3-4-7(10(8)17-2)6-9-11(14)13-12(15)18-9/h3-5,9H,6H2,1-2H3,(H,13,14,15)
InChIKeyLCGRJWMCEZLUGT-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.60
Rot. Bonds4

About 5-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione

5-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 13103774) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 5-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID13103774
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name5-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1cccc(CC2SC(=O)NC2=O)c1OC
InChIInChI=1S/C12H13NO4S/c1-16-8-5-3-4-7(10(8)17-2)6-9-11(14)13-12(15)18-9/h3-5,9H,6H2,1-2H3,(H,13,14,15)
InChIKeyLCGRJWMCEZLUGT-UHFFFAOYSA-N
XLogP1.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 13103774) is 5-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione is COc1cccc(CC2SC(=O)NC2=O)c1OC.
What is the InChIKey of 5-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is LCGRJWMCEZLUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-16-8-5-3-4-7(10(8)17-2)6-9-11(14)13-12(15)18-9/h3-5,9H,6H2,1-2H3,(H,13,14,15).
What are the key properties of 5-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?
5-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 267.31 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 13103774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).