1-(diethylamino)ethyl 3-[5-(5,6-dichloro-1,3-dimethylbenzimidazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

C21H26Cl2N4O3S2 — CID 89277474

About 1-(diethylamino)ethyl 3-[5-(5,6-dichloro-1,3-dimethylbenzimidazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

1-(diethylamino)ethyl 3-[5-(5,6-dichloro-1,3-dimethylbenzimidazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 89277474) has the molecular formula C21H26Cl2N4O3S2 and a molecular weight of 517.50 g/mol. Its IUPAC name is 1-(diethylamino)ethyl 3-[5-(5,6-dichloro-1,3-dimethylbenzimidazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: 1-(diethylamino)ethyl 3-[5-(5,6-dichloro-1,3-dimethylbenzimidazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 89277474
• Molecular Formula: C21H26Cl2N4O3S2
• Molecular Weight: 517.50 g/mol
• Exact Mass: 516.08
• IUPAC Name: 1-(diethylamino)ethyl 3-[5-(5,6-dichloro-1,3-dimethylbenzimidazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
• SMILES: CCN(CC)C(C)OC(=O)CCN1C(=O)C(=C2N(C)c3cc(Cl)c(Cl)cc3N2C)SC1=S
• InChI: InChI=1S/C21H26Cl2N4O3S2/c1-6-26(7-2)12(3)30-17(28)8-9-27-20(29)18(32-21(27)31)19-24(4)15-10-13(22)14(23)11-16(15)25(19)5/h10-12H,6-9H2,1-5H3
• InChIKey: AJMUXBVANJCRCA-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 56.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.50
LogP ≤ 5	4.53
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': 'het-C-het_not_in_ring', '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 1-(diethylamino)ethyl 3-[5-(5,6-dichloro-1,3-dimethylbenzimidazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of 1-(diethylamino)ethyl 3-[5-(5,6-dichloro-1,3-dimethylbenzimidazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 89277474) is 1-(diethylamino)ethyl 3-[5-(5,6-dichloro-1,3-dimethylbenzimidazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

What is the SMILES notation for 1-(diethylamino)ethyl 3-[5-(5,6-dichloro-1,3-dimethylbenzimidazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

The canonical SMILES for 1-(diethylamino)ethyl 3-[5-(5,6-dichloro-1,3-dimethylbenzimidazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is CCN(CC)C(C)OC(=O)CCN1C(=O)C(=C2N(C)c3cc(Cl)c(Cl)cc3N2C)SC1=S.

What is the InChIKey of 1-(diethylamino)ethyl 3-[5-(5,6-dichloro-1,3-dimethylbenzimidazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

The InChIKey is AJMUXBVANJCRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N4O3S2/c1-6-26(7-2)12(3)30-17(28)8-9-27-20(29)18(32-21(27)31)19-24(4)15-10-13(22)14(23)11-16(15)25(19)5/h10-12H,6-9H2,1-5H3.

What are the key properties of 1-(diethylamino)ethyl 3-[5-(5,6-dichloro-1,3-dimethylbenzimidazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

1-(diethylamino)ethyl 3-[5-(5,6-dichloro-1,3-dimethylbenzimidazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 517.50 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(diethylamino)ethyl 3-[5-(5,6-dichloro-1,3-dimethylbenzimidazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 89277474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).