(5E)-5-[(2-tert-butyl-3-methylbenzimidazol-5-yl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one

C22H21ClN4OS — CID 135437817

About (5E)-5-[(2-tert-butyl-3-methylbenzimidazol-5-yl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(2-tert-butyl-3-methylbenzimidazol-5-yl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135437817) has the molecular formula C22H21ClN4OS and a molecular weight of 424.96 g/mol. Its IUPAC name is (5E)-5-[(2-tert-butyl-3-methylbenzimidazol-5-yl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(2-tert-butyl-3-methylbenzimidazol-5-yl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 135437817
• Molecular Formula: C22H21ClN4OS
• Molecular Weight: 424.96 g/mol
• Exact Mass: 424.11
• IUPAC Name: (5E)-5-[(2-tert-butyl-3-methylbenzimidazol-5-yl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cn1c(C(C)(C)C)nc2ccc(/C=C3/S/C(=N\c4ccccc4Cl)NC3=O)cc21
• InChI: InChI=1S/C22H21ClN4OS/c1-22(2,3)20-24-16-10-9-13(11-17(16)27(20)4)12-18-19(28)26-21(29-18)25-15-8-6-5-7-14(15)23/h5-12H,1-4H3,(H,25,26,28)/b18-12+
• InChIKey: FTMLFOWTNQYDRM-LDADJPATSA-N
• XLogP: 5.42
• TPSA: 59.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.96
LogP ≤ 5	5.42
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 (5E)-5-[(2-tert-butyl-3-methylbenzimidazol-5-yl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(2-tert-butyl-3-methylbenzimidazol-5-yl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one (CID 135437817) is (5E)-5-[(2-tert-butyl-3-methylbenzimidazol-5-yl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(2-tert-butyl-3-methylbenzimidazol-5-yl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(2-tert-butyl-3-methylbenzimidazol-5-yl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one is Cn1c(C(C)(C)C)nc2ccc(/C=C3/S/C(=N\c4ccccc4Cl)NC3=O)cc21.

What is the InChIKey of (5E)-5-[(2-tert-butyl-3-methylbenzimidazol-5-yl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is FTMLFOWTNQYDRM-LDADJPATSA-N. The full InChI is InChI=1S/C22H21ClN4OS/c1-22(2,3)20-24-16-10-9-13(11-17(16)27(20)4)12-18-19(28)26-21(29-18)25-15-8-6-5-7-14(15)23/h5-12H,1-4H3,(H,25,26,28)/b18-12+.

What are the key properties of (5E)-5-[(2-tert-butyl-3-methylbenzimidazol-5-yl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[(2-tert-butyl-3-methylbenzimidazol-5-yl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 424.96 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(2-tert-butyl-3-methylbenzimidazol-5-yl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135437817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).