(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one

C27H24Cl2N2O3S — CID 135592504

About (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one

(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one (PubChem CID 135592504) has the molecular formula C27H24Cl2N2O3S and a molecular weight of 527.47 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one
• PubChem CID: 135592504
• Molecular Formula: C27H24Cl2N2O3S
• Molecular Weight: 527.47 g/mol
• Exact Mass: 526.09
• IUPAC Name: (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\S/C(=N/Cc3cc(C)cc(C)c3)NC2=O)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H24Cl2N2O3S/c1-16-8-17(2)10-19(9-16)14-30-27-31-26(32)25(35-27)12-18-4-7-23(24(11-18)33-3)34-15-20-5-6-21(28)13-22(20)29/h4-13H,14-15H2,1-3H3,(H,30,31,32)/b25-12-
• InChIKey: HTWMEQAHAUJGJR-ROTLSHHCSA-N
• XLogP: 6.96
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.47
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one (CID 135592504) is (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one is COc1cc(/C=C2\S/C(=N/Cc3cc(C)cc(C)c3)NC2=O)ccc1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one?

The InChIKey is HTWMEQAHAUJGJR-ROTLSHHCSA-N. The full InChI is InChI=1S/C27H24Cl2N2O3S/c1-16-8-17(2)10-19(9-16)14-30-27-31-26(32)25(35-27)12-18-4-7-23(24(11-18)33-3)34-15-20-5-6-21(28)13-22(20)29/h4-13H,14-15H2,1-3H3,(H,30,31,32)/b25-12-.

What are the key properties of (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one?

(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one has a molecular weight of 527.47 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(3,5-dimethylphenyl)methylimino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135592504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).