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

C17H13Cl2NO4S — CID 46231842

IUPAC5-[[4-(2,4-dichlorophenoxy)-2-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(Oc2ccc(Cl)cc2Cl)ccc1CC1SC(=O)NC1=O
InChIInChI=1S/C17H13Cl2NO4S/c1-23-14-8-11(24-13-5-3-10(18)7-12(13)19)4-2-9(14)6-15-16(21)20-17(22)25-15/h2-5,7-8,15H,6H2,1H3,(H,20,21,22)
InChIKeyLKSQVJZAABFMRR-UHFFFAOYSA-N
MW398.27 g/mol
LogP4.69
Rot. Bonds5

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

5-[[4-(2,4-dichlorophenoxy)-2-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 46231842) has the molecular formula C17H13Cl2NO4S and a molecular weight of 398.27 g/mol. Its IUPAC name is 5-[[4-(2,4-dichlorophenoxy)-2-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-(2,4-dichlorophenoxy)-2-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID46231842
Molecular FormulaC17H13Cl2NO4S
Molecular Weight398.27 g/mol
Exact Mass396.99
IUPAC Name5-[[4-(2,4-dichlorophenoxy)-2-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(Oc2ccc(Cl)cc2Cl)ccc1CC1SC(=O)NC1=O
InChIInChI=1S/C17H13Cl2NO4S/c1-23-14-8-11(24-13-5-3-10(18)7-12(13)19)4-2-9(14)6-15-16(21)20-17(22)25-15/h2-5,7-8,15H,6H2,1H3,(H,20,21,22)
InChIKeyLKSQVJZAABFMRR-UHFFFAOYSA-N
XLogP4.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 54.69
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-[[4-(2,4-dichlorophenoxy)-2-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-(2,4-dichlorophenoxy)-2-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 46231842) is 5-[[4-(2,4-dichlorophenoxy)-2-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-(2,4-dichlorophenoxy)-2-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-(2,4-dichlorophenoxy)-2-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione is COc1cc(Oc2ccc(Cl)cc2Cl)ccc1CC1SC(=O)NC1=O.
What is the InChIKey of 5-[[4-(2,4-dichlorophenoxy)-2-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is LKSQVJZAABFMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO4S/c1-23-14-8-11(24-13-5-3-10(18)7-12(13)19)4-2-9(14)6-15-16(21)20-17(22)25-15/h2-5,7-8,15H,6H2,1H3,(H,20,21,22).
What are the key properties of 5-[[4-(2,4-dichlorophenoxy)-2-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-(2,4-dichlorophenoxy)-2-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 398.27 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,4-dichlorophenoxy)-2-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46231842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).