(5Z)-2-(3,4-dichlorophenyl)imino-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one

C23H19Cl2N3OS — CID 137021039

About (5Z)-2-(3,4-dichlorophenyl)imino-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(3,4-dichlorophenyl)imino-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137021039) has the molecular formula C23H19Cl2N3OS and a molecular weight of 456.40 g/mol. Its IUPAC name is (5Z)-2-(3,4-dichlorophenyl)imino-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(3,4-dichlorophenyl)imino-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137021039
• Molecular Formula: C23H19Cl2N3OS
• Molecular Weight: 456.40 g/mol
• Exact Mass: 455.06
• IUPAC Name: (5Z)-2-(3,4-dichlorophenyl)imino-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1cccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccc(Cl)c(Cl)c4)NC3=O)c2C)c1
• InChI: InChI=1S/C23H19Cl2N3OS/c1-13-5-4-6-18(9-13)28-14(2)10-16(15(28)3)11-21-22(29)27-23(30-21)26-17-7-8-19(24)20(25)12-17/h4-12H,1-3H3,(H,26,27,29)/b21-11-
• InChIKey: GCLZMSWMKNOSGG-NHDPSOOVSA-N
• XLogP: 6.60
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.40
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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)-2-(3,4-dichlorophenyl)imino-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(3,4-dichlorophenyl)imino-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 137021039) is (5Z)-2-(3,4-dichlorophenyl)imino-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(3,4-dichlorophenyl)imino-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(3,4-dichlorophenyl)imino-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is Cc1cccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccc(Cl)c(Cl)c4)NC3=O)c2C)c1.

What is the InChIKey of (5Z)-2-(3,4-dichlorophenyl)imino-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is GCLZMSWMKNOSGG-NHDPSOOVSA-N. The full InChI is InChI=1S/C23H19Cl2N3OS/c1-13-5-4-6-18(9-13)28-14(2)10-16(15(28)3)11-21-22(29)27-23(30-21)26-17-7-8-19(24)20(25)12-17/h4-12H,1-3H3,(H,26,27,29)/b21-11-.

What are the key properties of (5Z)-2-(3,4-dichlorophenyl)imino-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-(3,4-dichlorophenyl)imino-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 456.40 g/mol, XLogP of 6.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(3,4-dichlorophenyl)imino-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137021039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).