3-[3-(2-benzylsulfanylbenzimidazol-1-yl)-3-oxopropyl]-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H20ClN3O2S3 — CID 3752103

About 3-[3-(2-benzylsulfanylbenzimidazol-1-yl)-3-oxopropyl]-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[3-(2-benzylsulfanylbenzimidazol-1-yl)-3-oxopropyl]-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3752103) has the molecular formula C27H20ClN3O2S3 and a molecular weight of 550.13 g/mol. Its IUPAC name is 3-[3-(2-benzylsulfanylbenzimidazol-1-yl)-3-oxopropyl]-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-[3-(2-benzylsulfanylbenzimidazol-1-yl)-3-oxopropyl]-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3752103
• Molecular Formula: C27H20ClN3O2S3
• Molecular Weight: 550.13 g/mol
• Exact Mass: 549.04
• IUPAC Name: 3-[3-(2-benzylsulfanylbenzimidazol-1-yl)-3-oxopropyl]-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2ccc(Cl)cc2)SC(=S)N1CCC(=O)n1c(SCc2ccccc2)nc2ccccc21
• InChI: InChI=1S/C27H20ClN3O2S3/c28-20-12-10-18(11-13-20)16-23-25(33)30(27(34)36-23)15-14-24(32)31-22-9-5-4-8-21(22)29-26(31)35-17-19-6-2-1-3-7-19/h1-13,16H,14-15,17H2
• InChIKey: NERFXVSFYVVJHR-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 55.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.13
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-benzylsulfanylbenzimidazol-1-yl)-3-oxopropyl]-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-[3-(2-benzylsulfanylbenzimidazol-1-yl)-3-oxopropyl]-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3752103) is 3-[3-(2-benzylsulfanylbenzimidazol-1-yl)-3-oxopropyl]-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-[3-(2-benzylsulfanylbenzimidazol-1-yl)-3-oxopropyl]-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-[3-(2-benzylsulfanylbenzimidazol-1-yl)-3-oxopropyl]-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc(Cl)cc2)SC(=S)N1CCC(=O)n1c(SCc2ccccc2)nc2ccccc21.

What is the InChIKey of 3-[3-(2-benzylsulfanylbenzimidazol-1-yl)-3-oxopropyl]-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is NERFXVSFYVVJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O2S3/c28-20-12-10-18(11-13-20)16-23-25(33)30(27(34)36-23)15-14-24(32)31-22-9-5-4-8-21(22)29-26(31)35-17-19-6-2-1-3-7-19/h1-13,16H,14-15,17H2.

What are the key properties of 3-[3-(2-benzylsulfanylbenzimidazol-1-yl)-3-oxopropyl]-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-[3-(2-benzylsulfanylbenzimidazol-1-yl)-3-oxopropyl]-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 550.13 g/mol, XLogP of 6.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2-benzylsulfanylbenzimidazol-1-yl)-3-oxopropyl]-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3752103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).