methyl 2-[[4-(3,5-dichlorophenyl)phenyl]methyl]-1,1-dioxo-1,2-thiazolidine-3-carboxylate

C18H17Cl2NO4S — CID 11774323

IUPACmethyl 2-[[4-(3,5-dichlorophenyl)phenyl]methyl]-1,1-dioxo-1,2-thiazolidine-3-carboxylate
SMILESCOC(=O)C1CCS(=O)(=O)N1Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C18H17Cl2NO4S/c1-25-18(22)17-6-7-26(23,24)21(17)11-12-2-4-13(5-3-12)14-8-15(19)10-16(20)9-14/h2-5,8-10,17H,6-7,11H2,1H3
InChIKeySOXFOILEKBCFMJ-UHFFFAOYSA-N
MW414.31 g/mol
LogP3.74
Rot. Bonds4

About methyl 2-[[4-(3,5-dichlorophenyl)phenyl]methyl]-1,1-dioxo-1,2-thiazolidine-3-carboxylate

methyl 2-[[4-(3,5-dichlorophenyl)phenyl]methyl]-1,1-dioxo-1,2-thiazolidine-3-carboxylate (PubChem CID 11774323) has the molecular formula C18H17Cl2NO4S and a molecular weight of 414.31 g/mol. Its IUPAC name is methyl 2-[[4-(3,5-dichlorophenyl)phenyl]methyl]-1,1-dioxo-1,2-thiazolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(3,5-dichlorophenyl)phenyl]methyl]-1,1-dioxo-1,2-thiazolidine-3-carboxylate
PubChem CID11774323
Molecular FormulaC18H17Cl2NO4S
Molecular Weight414.31 g/mol
Exact Mass413.03
IUPAC Namemethyl 2-[[4-(3,5-dichlorophenyl)phenyl]methyl]-1,1-dioxo-1,2-thiazolidine-3-carboxylate
SMILESCOC(=O)C1CCS(=O)(=O)N1Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C18H17Cl2NO4S/c1-25-18(22)17-6-7-26(23,24)21(17)11-12-2-4-13(5-3-12)14-8-15(19)10-16(20)9-14/h2-5,8-10,17H,6-7,11H2,1H3
InChIKeySOXFOILEKBCFMJ-UHFFFAOYSA-N
XLogP3.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(3,5-dichlorophenyl)phenyl]methyl]-1,1-dioxo-1,2-thiazolidine-3-carboxylate?
The IUPAC name of methyl 2-[[4-(3,5-dichlorophenyl)phenyl]methyl]-1,1-dioxo-1,2-thiazolidine-3-carboxylate (CID 11774323) is methyl 2-[[4-(3,5-dichlorophenyl)phenyl]methyl]-1,1-dioxo-1,2-thiazolidine-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-(3,5-dichlorophenyl)phenyl]methyl]-1,1-dioxo-1,2-thiazolidine-3-carboxylate?
The canonical SMILES for methyl 2-[[4-(3,5-dichlorophenyl)phenyl]methyl]-1,1-dioxo-1,2-thiazolidine-3-carboxylate is COC(=O)C1CCS(=O)(=O)N1Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of methyl 2-[[4-(3,5-dichlorophenyl)phenyl]methyl]-1,1-dioxo-1,2-thiazolidine-3-carboxylate?
The InChIKey is SOXFOILEKBCFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO4S/c1-25-18(22)17-6-7-26(23,24)21(17)11-12-2-4-13(5-3-12)14-8-15(19)10-16(20)9-14/h2-5,8-10,17H,6-7,11H2,1H3.
What are the key properties of methyl 2-[[4-(3,5-dichlorophenyl)phenyl]methyl]-1,1-dioxo-1,2-thiazolidine-3-carboxylate?
methyl 2-[[4-(3,5-dichlorophenyl)phenyl]methyl]-1,1-dioxo-1,2-thiazolidine-3-carboxylate has a molecular weight of 414.31 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(3,5-dichlorophenyl)phenyl]methyl]-1,1-dioxo-1,2-thiazolidine-3-carboxylate is sourced from PubChem (CID 11774323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).