(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one

C22H19ClN4OS — CID 137129024

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

(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137129024) has the molecular formula C22H19ClN4OS and a molecular weight of 422.94 g/mol. Its IUPAC name is (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137129024
• Molecular Formula: C22H19ClN4OS
• Molecular Weight: 422.94 g/mol
• Exact Mass: 422.10
• IUPAC Name: (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(Cl)cc1/N=C1/NC(=O)/C(=C/c2cc(C)n(-c3ccccn3)c2C)S1
• InChI: InChI=1S/C22H19ClN4OS/c1-13-7-8-17(23)12-18(13)25-22-26-21(28)19(29-22)11-16-10-14(2)27(15(16)3)20-6-4-5-9-24-20/h4-12H,1-3H3,(H,25,26,28)/b19-11-
• InChIKey: ZGIZPTFQNRCXCB-ODLFYWEKSA-N
• XLogP: 5.34
• TPSA: 59.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.94
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(5-chloro-2-methylphenyl)imino-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one (CID 137129024) is (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one is Cc1ccc(Cl)cc1/N=C1/NC(=O)/C(=C/c2cc(C)n(-c3ccccn3)c2C)S1.

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

The InChIKey is ZGIZPTFQNRCXCB-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H19ClN4OS/c1-13-7-8-17(23)12-18(13)25-22-26-21(28)19(29-22)11-16-10-14(2)27(15(16)3)20-6-4-5-9-24-20/h4-12H,1-3H3,(H,25,26,28)/b19-11-.

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

(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 422.94 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137129024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).