(5Z)-5-[[3-chloro-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2,3-dimethylphenyl)-2-propylimino-1,3-thiazolidin-4-one

C23H25ClN2O3S — CID 11751166

About (5Z)-5-[[3-chloro-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2,3-dimethylphenyl)-2-propylimino-1,3-thiazolidin-4-one

(5Z)-5-[[3-chloro-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2,3-dimethylphenyl)-2-propylimino-1,3-thiazolidin-4-one (PubChem CID 11751166) has the molecular formula C23H25ClN2O3S and a molecular weight of 444.98 g/mol. Its IUPAC name is (5Z)-5-[[3-chloro-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2,3-dimethylphenyl)-2-propylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-chloro-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2,3-dimethylphenyl)-2-propylimino-1,3-thiazolidin-4-one
• PubChem CID: 11751166
• Molecular Formula: C23H25ClN2O3S
• Molecular Weight: 444.98 g/mol
• Exact Mass: 444.13
• IUPAC Name: (5Z)-5-[[3-chloro-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2,3-dimethylphenyl)-2-propylimino-1,3-thiazolidin-4-one
• SMILES: CCC/N=C1\S/C(=C\c2ccc(OCCO)c(Cl)c2)C(=O)N1c1cccc(C)c1C
• InChI: InChI=1S/C23H25ClN2O3S/c1-4-10-25-23-26(19-7-5-6-15(2)16(19)3)22(28)21(30-23)14-17-8-9-20(18(24)13-17)29-12-11-27/h5-9,13-14,27H,4,10-12H2,1-3H3/b21-14-,25-23-
• InChIKey: CQGIXFYMHPZNGQ-MZURAFEFSA-N
• XLogP: 5.21
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.98
LogP ≤ 5	5.21
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-[[3-chloro-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2,3-dimethylphenyl)-2-propylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-chloro-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2,3-dimethylphenyl)-2-propylimino-1,3-thiazolidin-4-one (CID 11751166) is (5Z)-5-[[3-chloro-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2,3-dimethylphenyl)-2-propylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-chloro-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2,3-dimethylphenyl)-2-propylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-chloro-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2,3-dimethylphenyl)-2-propylimino-1,3-thiazolidin-4-one is CCC/N=C1\S/C(=C\c2ccc(OCCO)c(Cl)c2)C(=O)N1c1cccc(C)c1C.

What is the InChIKey of (5Z)-5-[[3-chloro-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2,3-dimethylphenyl)-2-propylimino-1,3-thiazolidin-4-one?

The InChIKey is CQGIXFYMHPZNGQ-MZURAFEFSA-N. The full InChI is InChI=1S/C23H25ClN2O3S/c1-4-10-25-23-26(19-7-5-6-15(2)16(19)3)22(28)21(30-23)14-17-8-9-20(18(24)13-17)29-12-11-27/h5-9,13-14,27H,4,10-12H2,1-3H3/b21-14-,25-23-.

What are the key properties of (5Z)-5-[[3-chloro-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2,3-dimethylphenyl)-2-propylimino-1,3-thiazolidin-4-one?

(5Z)-5-[[3-chloro-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2,3-dimethylphenyl)-2-propylimino-1,3-thiazolidin-4-one has a molecular weight of 444.98 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-chloro-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2,3-dimethylphenyl)-2-propylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 11751166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).