(2E)-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-ynylidene]-3-ethyl-1,3-benzothiazole

C23H22Cl2N3S+ — CID 88803982

About (2E)-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-ynylidene]-3-ethyl-1,3-benzothiazole

(2E)-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-ynylidene]-3-ethyl-1,3-benzothiazole (PubChem CID 88803982) has the molecular formula C23H22Cl2N3S+ and a molecular weight of 443.42 g/mol. Its IUPAC name is (2E)-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-ynylidene]-3-ethyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: (2E)-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-ynylidene]-3-ethyl-1,3-benzothiazole
• PubChem CID: 88803982
• Molecular Formula: C23H22Cl2N3S+
• Molecular Weight: 443.42 g/mol
• Exact Mass: 442.09
• IUPAC Name: (2E)-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-ynylidene]-3-ethyl-1,3-benzothiazole
• SMILES: CCN1/C(=C\C#Cc2n(CC)c3cc(Cl)c(Cl)cc3[n+]2CC)Sc2ccccc21
• InChI: InChI=1S/C23H22Cl2N3S/c1-4-26-19-14-16(24)17(25)15-20(19)27(5-2)22(26)12-9-13-23-28(6-3)18-10-7-8-11-21(18)29-23/h7-8,10-11,13-15H,4-6H2,1-3H3/q+1
• InChIKey: HOLUWRZXELSGMP-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 12.05 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.42
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-ynylidene]-3-ethyl-1,3-benzothiazole?

The IUPAC name of (2E)-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-ynylidene]-3-ethyl-1,3-benzothiazole (CID 88803982) is (2E)-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-ynylidene]-3-ethyl-1,3-benzothiazole.

What is the SMILES notation for (2E)-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-ynylidene]-3-ethyl-1,3-benzothiazole?

The canonical SMILES for (2E)-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-ynylidene]-3-ethyl-1,3-benzothiazole is CCN1/C(=C\C#Cc2n(CC)c3cc(Cl)c(Cl)cc3[n+]2CC)Sc2ccccc21.

What is the InChIKey of (2E)-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-ynylidene]-3-ethyl-1,3-benzothiazole?

The InChIKey is HOLUWRZXELSGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N3S/c1-4-26-19-14-16(24)17(25)15-20(19)27(5-2)22(26)12-9-13-23-28(6-3)18-10-7-8-11-21(18)29-23/h7-8,10-11,13-15H,4-6H2,1-3H3/q+1.

What are the key properties of (2E)-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-ynylidene]-3-ethyl-1,3-benzothiazole?

(2E)-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-ynylidene]-3-ethyl-1,3-benzothiazole has a molecular weight of 443.42 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-ynylidene]-3-ethyl-1,3-benzothiazole is sourced from PubChem (CID 88803982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).