2-(2,6-dichlorophenyl)imino-5-[(1-methyl-2-pyridin-3-ylbenzimidazol-5-yl)methylidene]-1,3-thiazolidin-4-one

C23H15Cl2N5OS — CID 136594990

About 2-(2,6-dichlorophenyl)imino-5-[(1-methyl-2-pyridin-3-ylbenzimidazol-5-yl)methylidene]-1,3-thiazolidin-4-one

2-(2,6-dichlorophenyl)imino-5-[(1-methyl-2-pyridin-3-ylbenzimidazol-5-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 136594990) has the molecular formula C23H15Cl2N5OS and a molecular weight of 480.38 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)imino-5-[(1-methyl-2-pyridin-3-ylbenzimidazol-5-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(2,6-dichlorophenyl)imino-5-[(1-methyl-2-pyridin-3-ylbenzimidazol-5-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 136594990
• Molecular Formula: C23H15Cl2N5OS
• Molecular Weight: 480.38 g/mol
• Exact Mass: 479.04
• IUPAC Name: 2-(2,6-dichlorophenyl)imino-5-[(1-methyl-2-pyridin-3-ylbenzimidazol-5-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: Cn1c(-c2cccnc2)nc2cc(C=C3S/C(=N\c4c(Cl)cccc4Cl)NC3=O)ccc21
• InChI: InChI=1S/C23H15Cl2N5OS/c1-30-18-8-7-13(10-17(18)27-21(30)14-4-3-9-26-12-14)11-19-22(31)29-23(32-19)28-20-15(24)5-2-6-16(20)25/h2-12H,1H3,(H,28,29,31)
• InChIKey: MNVHMTQQPSNILA-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 72.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.38
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2-(2,6-dichlorophenyl)imino-5-[(1-methyl-2-pyridin-3-ylbenzimidazol-5-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 2-(2,6-dichlorophenyl)imino-5-[(1-methyl-2-pyridin-3-ylbenzimidazol-5-yl)methylidene]-1,3-thiazolidin-4-one (CID 136594990) is 2-(2,6-dichlorophenyl)imino-5-[(1-methyl-2-pyridin-3-ylbenzimidazol-5-yl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-(2,6-dichlorophenyl)imino-5-[(1-methyl-2-pyridin-3-ylbenzimidazol-5-yl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for 2-(2,6-dichlorophenyl)imino-5-[(1-methyl-2-pyridin-3-ylbenzimidazol-5-yl)methylidene]-1,3-thiazolidin-4-one is Cn1c(-c2cccnc2)nc2cc(C=C3S/C(=N\c4c(Cl)cccc4Cl)NC3=O)ccc21.

What is the InChIKey of 2-(2,6-dichlorophenyl)imino-5-[(1-methyl-2-pyridin-3-ylbenzimidazol-5-yl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is MNVHMTQQPSNILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2N5OS/c1-30-18-8-7-13(10-17(18)27-21(30)14-4-3-9-26-12-14)11-19-22(31)29-23(32-19)28-20-15(24)5-2-6-16(20)25/h2-12H,1H3,(H,28,29,31).

What are the key properties of 2-(2,6-dichlorophenyl)imino-5-[(1-methyl-2-pyridin-3-ylbenzimidazol-5-yl)methylidene]-1,3-thiazolidin-4-one?

2-(2,6-dichlorophenyl)imino-5-[(1-methyl-2-pyridin-3-ylbenzimidazol-5-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 480.38 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dichlorophenyl)imino-5-[(1-methyl-2-pyridin-3-ylbenzimidazol-5-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136594990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).