(5E)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one

C25H21ClN2O2S — CID 136782278

IUPAC(5E)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCc4ccccc4Cl)cc3)S2)c(C)c1
InChIInChI=1S/C25H21ClN2O2S/c1-16-7-12-22(17(2)13-16)27-25-28-24(29)23(31-25)14-18-8-10-20(11-9-18)30-15-19-5-3-4-6-21(19)26/h3-14H,15H2,1-2H3,(H,27,28,29)/b23-14+
InChIKeyNQIZKYKTMCHTCX-OEAKJJBVSA-N
MW448.98 g/mol
LogP6.43
Rot. Bonds5

About (5E)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 136782278) has the molecular formula C25H21ClN2O2S and a molecular weight of 448.98 g/mol. Its IUPAC name is (5E)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID136782278
Molecular FormulaC25H21ClN2O2S
Molecular Weight448.98 g/mol
Exact Mass448.10
IUPAC Name(5E)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCc4ccccc4Cl)cc3)S2)c(C)c1
InChIInChI=1S/C25H21ClN2O2S/c1-16-7-12-22(17(2)13-16)27-25-28-24(29)23(31-25)14-18-8-10-20(11-9-18)30-15-19-5-3-4-6-21(19)26/h3-14H,15H2,1-2H3,(H,27,28,29)/b23-14+
InChIKeyNQIZKYKTMCHTCX-OEAKJJBVSA-N
XLogP6.43
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.98
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137089504
(5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137089500
(5E)-5-[(4-butoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137045260
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-[4-chloro-2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135844247
3-[4-[(E)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135948095
(5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137018066
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137162399
(5Z)-2-(2,3-dichlorophenyl)imino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137101707
(5Z)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137122879
(5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137089480
(5Z)-2-phenylimino-5-[[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137035916
(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137136436

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one (CID 136782278) is (5E)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one is Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCc4ccccc4Cl)cc3)S2)c(C)c1.
What is the InChIKey of (5E)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is NQIZKYKTMCHTCX-OEAKJJBVSA-N. The full InChI is InChI=1S/C25H21ClN2O2S/c1-16-7-12-22(17(2)13-16)27-25-28-24(29)23(31-25)14-18-8-10-20(11-9-18)30-15-19-5-3-4-6-21(19)26/h3-14H,15H2,1-2H3,(H,27,28,29)/b23-14+.
What are the key properties of (5E)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 448.98 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 136782278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).