(5E)-3-(4-chlorophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C20H17ClN2O3S — CID 126194305

IUPAC(5E)-3-(4-chlorophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccc(N3CCOCC3)cc2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN2O3S/c21-15-3-7-17(8-4-15)23-19(24)18(27-20(23)25)13-14-1-5-16(6-2-14)22-9-11-26-12-10-22/h1-8,13H,9-12H2/b18-13+
InChIKeyFMOPLYGTDDOPJK-QGOAFFKASA-N
MW400.89 g/mol
LogP4.42
Rot. Bonds3

About (5E)-3-(4-chlorophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(4-chlorophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126194305) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is (5E)-3-(4-chlorophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(4-chlorophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126194305
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC Name(5E)-3-(4-chlorophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccc(N3CCOCC3)cc2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN2O3S/c21-15-3-7-17(8-4-15)23-19(24)18(27-20(23)25)13-14-1-5-16(6-2-14)22-9-11-26-12-10-22/h1-8,13H,9-12H2/b18-13+
InChIKeyFMOPLYGTDDOPJK-QGOAFFKASA-N
XLogP4.42
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[(4-chlorophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 3746545
(5E)-3-(4-chlorophenyl)-5-(furan-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 126196318
(5E)-3-(4-bromophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345389
3-(4-chlorophenyl)-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2861714
(5Z)-3-(4-chlorophenyl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18840496
(5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126360800
methyl 4-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 1229001
methyl 4-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 1229000
(5Z)-3-(4-butylphenyl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18837134
(5Z)-3-(4-methoxyphenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124650244
3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2856052
(5Z)-5-[(4-chlorophenyl)methylidene]-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 18836767

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(4-chlorophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(4-chlorophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126194305) is (5E)-3-(4-chlorophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(4-chlorophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(4-chlorophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(N3CCOCC3)cc2)C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of (5E)-3-(4-chlorophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is FMOPLYGTDDOPJK-QGOAFFKASA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c21-15-3-7-17(8-4-15)23-19(24)18(27-20(23)25)13-14-1-5-16(6-2-14)22-9-11-26-12-10-22/h1-8,13H,9-12H2/b18-13+.
What are the key properties of (5E)-3-(4-chlorophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-(4-chlorophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 400.89 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(4-chlorophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126194305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).