5-[[3-(cyclopropylmethyl)benzimidazol-5-yl]methylidene]-2-(2,6-dichlorophenyl)imino-1,3-thiazolidin-4-one

C21H16Cl2N4OS — CID 136500404

About 5-[[3-(cyclopropylmethyl)benzimidazol-5-yl]methylidene]-2-(2,6-dichlorophenyl)imino-1,3-thiazolidin-4-one

5-[[3-(cyclopropylmethyl)benzimidazol-5-yl]methylidene]-2-(2,6-dichlorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 136500404) has the molecular formula C21H16Cl2N4OS and a molecular weight of 443.36 g/mol. Its IUPAC name is 5-[[3-(cyclopropylmethyl)benzimidazol-5-yl]methylidene]-2-(2,6-dichlorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-(cyclopropylmethyl)benzimidazol-5-yl]methylidene]-2-(2,6-dichlorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 136500404
• Molecular Formula: C21H16Cl2N4OS
• Molecular Weight: 443.36 g/mol
• Exact Mass: 442.04
• IUPAC Name: 5-[[3-(cyclopropylmethyl)benzimidazol-5-yl]methylidene]-2-(2,6-dichlorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N/c2c(Cl)cccc2Cl)SC1=Cc1ccc2ncn(CC3CC3)c2c1
• InChI: InChI=1S/C21H16Cl2N4OS/c22-14-2-1-3-15(23)19(14)25-21-26-20(28)18(29-21)9-13-6-7-16-17(8-13)27(11-24-16)10-12-4-5-12/h1-3,6-9,11-12H,4-5,10H2,(H,25,26,28)
• InChIKey: KCFNONMCQCAKJS-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 59.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.36
LogP ≤ 5	5.64
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 5-[[3-(cyclopropylmethyl)benzimidazol-5-yl]methylidene]-2-(2,6-dichlorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3-(cyclopropylmethyl)benzimidazol-5-yl]methylidene]-2-(2,6-dichlorophenyl)imino-1,3-thiazolidin-4-one (CID 136500404) is 5-[[3-(cyclopropylmethyl)benzimidazol-5-yl]methylidene]-2-(2,6-dichlorophenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[3-(cyclopropylmethyl)benzimidazol-5-yl]methylidene]-2-(2,6-dichlorophenyl)imino-1,3-thiazolidin-4-one is O=C1N/C(=N/c2c(Cl)cccc2Cl)SC1=Cc1ccc2ncn(CC3CC3)c2c1.

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

The InChIKey is KCFNONMCQCAKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4OS/c22-14-2-1-3-15(23)19(14)25-21-26-20(28)18(29-21)9-13-6-7-16-17(8-13)27(11-24-16)10-12-4-5-12/h1-3,6-9,11-12H,4-5,10H2,(H,25,26,28).

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

5-[[3-(cyclopropylmethyl)benzimidazol-5-yl]methylidene]-2-(2,6-dichlorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 443.36 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(cyclopropylmethyl)benzimidazol-5-yl]methylidene]-2-(2,6-dichlorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 136500404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).