(2R,5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1,3-thiazolidin-4-one

C23H17Cl2NOS — CID 40850940

IUPAC(2R,5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)/C(=C\c3ccc(Cl)cc3)S[C@@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H17Cl2NOS/c1-15-2-12-20(13-3-15)26-22(27)21(14-16-4-8-18(24)9-5-16)28-23(26)17-6-10-19(25)11-7-17/h2-14,23H,1H3/b21-14+/t23-/m1/s1
InChIKeyPHKZAQZUAVDEGJ-XOYGFPHKSA-N
MW426.37 g/mol
LogP7.12
Rot. Bonds3

About (2R,5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1,3-thiazolidin-4-one

(2R,5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1,3-thiazolidin-4-one (PubChem CID 40850940) has the molecular formula C23H17Cl2NOS and a molecular weight of 426.37 g/mol. Its IUPAC name is (2R,5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2R,5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1,3-thiazolidin-4-one
PubChem CID40850940
Molecular FormulaC23H17Cl2NOS
Molecular Weight426.37 g/mol
Exact Mass425.04
IUPAC Name(2R,5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)/C(=C\c3ccc(Cl)cc3)S[C@@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H17Cl2NOS/c1-15-2-12-20(13-3-15)26-22(27)21(14-16-4-8-18(24)9-5-16)28-23(26)17-6-10-19(25)11-7-17/h2-14,23H,1H3/b21-14+/t23-/m1/s1
InChIKeyPHKZAQZUAVDEGJ-XOYGFPHKSA-N
XLogP7.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.37
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,5E)-5-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 40871906
(2S,5E)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 40871901
ethyl 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate
CID 86294187
(5E)-3-(4-chlorophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one
CID 5470253
2,3-bis(4-methylphenyl)-2H-1,3-benzothiazin-4-one
CID 155320758
N-[(5Z)-5-[(4-chlorophenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide
CID 71598242
3-(4-chlorophenyl)-6-methyl-2-phenyl-3H-[1,3]thiazino[6,5-c]quinoline-1,5-dione
CID 71500418
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27046883
1,2-bis(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one
CID 50774317
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 11842037
ethyl 4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate
CID 86294183
(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 (2R,5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1,3-thiazolidin-4-one?
The IUPAC name of (2R,5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1,3-thiazolidin-4-one (CID 40850940) is (2R,5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2R,5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for (2R,5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)/C(=C\c3ccc(Cl)cc3)S[C@@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2R,5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1,3-thiazolidin-4-one?
The InChIKey is PHKZAQZUAVDEGJ-XOYGFPHKSA-N. The full InChI is InChI=1S/C23H17Cl2NOS/c1-15-2-12-20(13-3-15)26-22(27)21(14-16-4-8-18(24)9-5-16)28-23(26)17-6-10-19(25)11-7-17/h2-14,23H,1H3/b21-14+/t23-/m1/s1.
What are the key properties of (2R,5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1,3-thiazolidin-4-one?
(2R,5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1,3-thiazolidin-4-one has a molecular weight of 426.37 g/mol, XLogP of 7.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 40850940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).