(5E)-3-(3-chlorophenyl)-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one

C28H20ClNO4S — CID 5470273

IUPAC(5E)-3-(3-chlorophenyl)-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2cccc(Oc3ccccc3)c2)S(=O)(=O)C(c2ccccc2)N1c1cccc(Cl)c1
InChIInChI=1S/C28H20ClNO4S/c29-22-12-8-13-23(19-22)30-27(31)26(35(32,33)28(30)21-10-3-1-4-11-21)18-20-9-7-16-25(17-20)34-24-14-5-2-6-15-24/h1-19,28H/b26-18+
InChIKeyZJQDOCYIHFPWRR-NLRVBDNBSA-N
MW501.99 g/mol
LogP6.63
Rot. Bonds5

About (5E)-3-(3-chlorophenyl)-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one

(5E)-3-(3-chlorophenyl)-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one (PubChem CID 5470273) has the molecular formula C28H20ClNO4S and a molecular weight of 501.99 g/mol. Its IUPAC name is (5E)-3-(3-chlorophenyl)-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(3-chlorophenyl)-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one
PubChem CID5470273
Molecular FormulaC28H20ClNO4S
Molecular Weight501.99 g/mol
Exact Mass501.08
IUPAC Name(5E)-3-(3-chlorophenyl)-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2cccc(Oc3ccccc3)c2)S(=O)(=O)C(c2ccccc2)N1c1cccc(Cl)c1
InChIInChI=1S/C28H20ClNO4S/c29-22-12-8-13-23(19-22)30-27(31)26(35(32,33)28(30)21-10-3-1-4-11-21)18-20-9-7-16-25(17-20)34-24-14-5-2-6-15-24/h1-19,28H/b26-18+
InChIKeyZJQDOCYIHFPWRR-NLRVBDNBSA-N
XLogP6.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.99
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-3-[3-[hydroxy(oxido)amino]phenyl]-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one
CID 20832336
(5E)-3-(2-methoxyphenyl)-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one
CID 5470277
(5Z)-5-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2,3-diphenyl-1,3-thiazolidin-4-one
CID 11836579
5-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2,3-diphenyl-1,3-thiazolidin-4-one
CID 4623143
(5E)-3-(4-chlorophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one
CID 5470253
(5E)-3-(2-chlorophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one
CID 5470252
(5Z)-3-(3-nitrophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one
CID 6477599
7-chloro-2-(3-chlorophenyl)-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853224
(5S)-1-[3-(4-chlorophenoxy)phenyl]-5-phenylimidazolidine-2,4-dione
CID 69095941
[3-[(Z)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
CID 126073974
2-(3-chlorophenyl)-4-[(3-phenoxyphenyl)methylidene]-1H-imidazol-5-one
CID 176914434
2-(4-chlorophenyl)-1,1-dioxo-3-(4-phenoxyphenyl)-1,3-thiazolidin-4-one
CID 3875714

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-chlorophenyl)-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(3-chlorophenyl)-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one (CID 5470273) is (5E)-3-(3-chlorophenyl)-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(3-chlorophenyl)-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(3-chlorophenyl)-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one is O=C1/C(=C\c2cccc(Oc3ccccc3)c2)S(=O)(=O)C(c2ccccc2)N1c1cccc(Cl)c1.
What is the InChIKey of (5E)-3-(3-chlorophenyl)-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one?
The InChIKey is ZJQDOCYIHFPWRR-NLRVBDNBSA-N. The full InChI is InChI=1S/C28H20ClNO4S/c29-22-12-8-13-23(19-22)30-27(31)26(35(32,33)28(30)21-10-3-1-4-11-21)18-20-9-7-16-25(17-20)34-24-14-5-2-6-15-24/h1-19,28H/b26-18+.
What are the key properties of (5E)-3-(3-chlorophenyl)-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one?
(5E)-3-(3-chlorophenyl)-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one has a molecular weight of 501.99 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-chlorophenyl)-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 5470273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).