(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-1,3-thiazolidine-2,4-dione

C25H20ClNO3S — CID 18837002

IUPAC(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-1,3-thiazolidine-2,4-dione
SMILESCCc1ccc(N2C(=O)S/C(=C\c3cccc(OCc4ccc(Cl)cc4)c3)C2=O)cc1
InChIInChI=1S/C25H20ClNO3S/c1-2-17-8-12-21(13-9-17)27-24(28)23(31-25(27)29)15-19-4-3-5-22(14-19)30-16-18-6-10-20(26)11-7-18/h3-15H,2,16H2,1H3/b23-15-
InChIKeyLLSCYBRLIHKHEL-HAHDFKILSA-N
MW449.96 g/mol
LogP6.72
Rot. Bonds6

About (5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 18837002) has the molecular formula C25H20ClNO3S and a molecular weight of 449.96 g/mol. Its IUPAC name is (5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-1,3-thiazolidine-2,4-dione
PubChem CID18837002
Molecular FormulaC25H20ClNO3S
Molecular Weight449.96 g/mol
Exact Mass449.09
IUPAC Name(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-1,3-thiazolidine-2,4-dione
SMILESCCc1ccc(N2C(=O)S/C(=C\c3cccc(OCc4ccc(Cl)cc4)c3)C2=O)cc1
InChIInChI=1S/C25H20ClNO3S/c1-2-17-8-12-21(13-9-17)27-24(28)23(31-25(27)29)15-19-4-3-5-22(14-19)30-16-18-6-10-20(26)11-7-18/h3-15H,2,16H2,1H3/b23-15-
InChIKeyLLSCYBRLIHKHEL-HAHDFKILSA-N
XLogP6.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(5Z)-3-(4-chlorophenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18840509
(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-ethylphenyl)-1,3-thiazolidine-2,4-dione
CID 18836899
(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(3,4-dichlorophenyl)-1,3-thiazolidine-2,4-dione
CID 18840889
(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2,5-dimethylphenyl)-1,3-thiazolidine-2,4-dione
CID 18839966
(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-fluorophenyl)-1,3-thiazolidine-2,4-dione
CID 18840172
(5Z)-3-(4-hydroxyphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18840264
3-(4-ethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514540
(5Z)-3-(4-methoxyphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18837383
(5Z)-3-(4-acetylphenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528194
(5Z)-3-(4-ethylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18836981
(5Z)-3-(4-chlorophenyl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18840496
[3-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
CID 19582401

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-1,3-thiazolidine-2,4-dione (CID 18837002) is (5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-1,3-thiazolidine-2,4-dione is CCc1ccc(N2C(=O)S/C(=C\c3cccc(OCc4ccc(Cl)cc4)c3)C2=O)cc1.
What is the InChIKey of (5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is LLSCYBRLIHKHEL-HAHDFKILSA-N. The full InChI is InChI=1S/C25H20ClNO3S/c1-2-17-8-12-21(13-9-17)27-24(28)23(31-25(27)29)15-19-4-3-5-22(14-19)30-16-18-6-10-20(26)11-7-18/h3-15H,2,16H2,1H3/b23-15-.
What are the key properties of (5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 449.96 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18837002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).