(5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

C23H21ClN2O4S — CID 124643426

IUPAC(5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)C1=O)N1CCCC1
InChIInChI=1S/C23H21ClN2O4S/c24-18-8-6-16(7-9-18)15-30-19-5-3-4-17(12-19)13-20-22(28)26(23(29)31-20)14-21(27)25-10-1-2-11-25/h3-9,12-13H,1-2,10-11,14-15H2/b20-13+
InChIKeyJJODOQHIEZDZOO-DEDYPNTBSA-N
MW456.95 g/mol
LogP4.58
Rot. Bonds6

About (5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 124643426) has the molecular formula C23H21ClN2O4S and a molecular weight of 456.95 g/mol. Its IUPAC name is (5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
PubChem CID124643426
Molecular FormulaC23H21ClN2O4S
Molecular Weight456.95 g/mol
Exact Mass456.09
IUPAC Name(5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)C1=O)N1CCCC1
InChIInChI=1S/C23H21ClN2O4S/c24-18-8-6-16(7-9-18)15-30-19-5-3-4-17(12-19)13-20-22(28)26(23(29)31-20)14-21(27)25-10-1-2-11-25/h3-9,12-13H,1-2,10-11,14-15H2/b20-13+
InChIKeyJJODOQHIEZDZOO-DEDYPNTBSA-N
XLogP4.58
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126228603
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3629008
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643425
(5E)-5-[(3-hydroxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 16627060
2-[(5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide
CID 126156420
2-[(5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 126175701
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2719979
(5Z)-3-(4-chlorophenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18840509
(5E)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126212807
5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 4014666
(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126277827
2-[(5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 126149271

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (CID 124643426) is (5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)C1=O)N1CCCC1.
What is the InChIKey of (5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is JJODOQHIEZDZOO-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H21ClN2O4S/c24-18-8-6-16(7-9-18)15-30-19-5-3-4-17(12-19)13-20-22(28)26(23(29)31-20)14-21(27)25-10-1-2-11-25/h3-9,12-13H,1-2,10-11,14-15H2/b20-13+.
What are the key properties of (5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 456.95 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124643426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).