(5Z)-3-[3-(2-ethylsulfanylbenzimidazol-1-yl)-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one

C20H17N3O2S4 — CID 6517153

About (5Z)-3-[3-(2-ethylsulfanylbenzimidazol-1-yl)-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one

(5Z)-3-[3-(2-ethylsulfanylbenzimidazol-1-yl)-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 6517153) has the molecular formula C20H17N3O2S4 and a molecular weight of 459.64 g/mol. Its IUPAC name is (5Z)-3-[3-(2-ethylsulfanylbenzimidazol-1-yl)-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-[3-(2-ethylsulfanylbenzimidazol-1-yl)-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
• PubChem CID: 6517153
• Molecular Formula: C20H17N3O2S4
• Molecular Weight: 459.64 g/mol
• Exact Mass: 459.02
• IUPAC Name: (5Z)-3-[3-(2-ethylsulfanylbenzimidazol-1-yl)-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
• SMILES: CCSc1nc2ccccc2n1C(=O)CCN1C(=O)/C(=C/c2cccs2)SC1=S
• InChI: InChI=1S/C20H17N3O2S4/c1-2-27-19-21-14-7-3-4-8-15(14)23(19)17(24)9-10-22-18(25)16(29-20(22)26)12-13-6-5-11-28-13/h3-8,11-12H,2,9-10H2,1H3/b16-12-
• InChIKey: JPTLEVUGUJCDBJ-VBKFSLOCSA-N
• XLogP: 5.14
• TPSA: 55.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.64
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 (5Z)-3-[3-(2-ethylsulfanylbenzimidazol-1-yl)-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-[3-(2-ethylsulfanylbenzimidazol-1-yl)-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one (CID 6517153) is (5Z)-3-[3-(2-ethylsulfanylbenzimidazol-1-yl)-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-[3-(2-ethylsulfanylbenzimidazol-1-yl)-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-[3-(2-ethylsulfanylbenzimidazol-1-yl)-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one is CCSc1nc2ccccc2n1C(=O)CCN1C(=O)/C(=C/c2cccs2)SC1=S.

What is the InChIKey of (5Z)-3-[3-(2-ethylsulfanylbenzimidazol-1-yl)-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?

The InChIKey is JPTLEVUGUJCDBJ-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H17N3O2S4/c1-2-27-19-21-14-7-3-4-8-15(14)23(19)17(24)9-10-22-18(25)16(29-20(22)26)12-13-6-5-11-28-13/h3-8,11-12H,2,9-10H2,1H3/b16-12-.

What are the key properties of (5Z)-3-[3-(2-ethylsulfanylbenzimidazol-1-yl)-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?

(5Z)-3-[3-(2-ethylsulfanylbenzimidazol-1-yl)-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 459.64 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[3-(2-ethylsulfanylbenzimidazol-1-yl)-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 6517153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).