5-[2-[5,6-dichloro-1-ethyl-3-(3-trimethylsilylpropyl)benzimidazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C22H29Cl2N3OS2Si — CID 57262720

About 5-[2-[5,6-dichloro-1-ethyl-3-(3-trimethylsilylpropyl)benzimidazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[2-[5,6-dichloro-1-ethyl-3-(3-trimethylsilylpropyl)benzimidazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 57262720) has the molecular formula C22H29Cl2N3OS2Si and a molecular weight of 514.62 g/mol. Its IUPAC name is 5-[2-[5,6-dichloro-1-ethyl-3-(3-trimethylsilylpropyl)benzimidazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[2-[5,6-dichloro-1-ethyl-3-(3-trimethylsilylpropyl)benzimidazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 57262720
• Molecular Formula: C22H29Cl2N3OS2Si
• Molecular Weight: 514.62 g/mol
• Exact Mass: 513.09
• IUPAC Name: 5-[2-[5,6-dichloro-1-ethyl-3-(3-trimethylsilylpropyl)benzimidazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)C(=CC=C2N(CC)c3cc(Cl)c(Cl)cc3N2CCC[Si](C)(C)C)SC1=S
• InChI: InChI=1S/C22H29Cl2N3OS2Si/c1-6-25-17-13-15(23)16(24)14-18(17)27(11-8-12-31(3,4)5)20(25)10-9-19-21(28)26(7-2)22(29)30-19/h9-10,13-14H,6-8,11-12H2,1-5H3
• InChIKey: LHBLTTKWHRNAHV-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 26.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 5-[2-[5,6-dichloro-1-ethyl-3-(3-trimethylsilylpropyl)benzimidazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[2-[5,6-dichloro-1-ethyl-3-(3-trimethylsilylpropyl)benzimidazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 57262720) is 5-[2-[5,6-dichloro-1-ethyl-3-(3-trimethylsilylpropyl)benzimidazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[2-[5,6-dichloro-1-ethyl-3-(3-trimethylsilylpropyl)benzimidazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[2-[5,6-dichloro-1-ethyl-3-(3-trimethylsilylpropyl)benzimidazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)C(=CC=C2N(CC)c3cc(Cl)c(Cl)cc3N2CCC[Si](C)(C)C)SC1=S.

What is the InChIKey of 5-[2-[5,6-dichloro-1-ethyl-3-(3-trimethylsilylpropyl)benzimidazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is LHBLTTKWHRNAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2N3OS2Si/c1-6-25-17-13-15(23)16(24)14-18(17)27(11-8-12-31(3,4)5)20(25)10-9-19-21(28)26(7-2)22(29)30-19/h9-10,13-14H,6-8,11-12H2,1-5H3.

What are the key properties of 5-[2-[5,6-dichloro-1-ethyl-3-(3-trimethylsilylpropyl)benzimidazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[2-[5,6-dichloro-1-ethyl-3-(3-trimethylsilylpropyl)benzimidazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 514.62 g/mol, XLogP of 6.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5,6-dichloro-1-ethyl-3-(3-trimethylsilylpropyl)benzimidazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 57262720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).