(2E)-5-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazole chloride

C35H27ClN4S4 — CID 45266425

About (2E)-5-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazole chloride

(2E)-5-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazole chloride (PubChem CID 45266425) has the molecular formula C35H27ClN4S4 and a molecular weight of 667.35 g/mol. Its IUPAC name is (2E)-5-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazole chloride.

Molecular Properties

• Compound Name: (2E)-5-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazole chloride
• PubChem CID: 45266425
• Molecular Formula: C35H27ClN4S4
• Molecular Weight: 667.35 g/mol
• Exact Mass: 666.08
• IUPAC Name: (2E)-5-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazole chloride
• SMILES: CCN1/C(=C\C=C\c2sc3ccc(-c4nc5ccccc5s4)cc3[n+]2CC)Sc2ccc(-c3nc4ccccc4s3)cc21.[Cl-]
• InChI: InChI=1S/C35H27N4S4.ClH/c1-3-38-26-20-22(34-36-24-10-5-7-12-28(24)42-34)16-18-30(26)40-32(38)14-9-15-33-39(4-2)27-21-23(17-19-31(27)41-33)35-37-25-11-6-8-13-29(25)43-35;/h5-21H,3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: DVORXDHTUKEABE-UHFFFAOYSA-M
• XLogP: 7.25
• TPSA: 32.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.35
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-5-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazole chloride?

The IUPAC name of (2E)-5-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazole chloride (CID 45266425) is (2E)-5-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazole chloride.

What is the SMILES notation for (2E)-5-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazole chloride?

The canonical SMILES for (2E)-5-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazole chloride is CCN1/C(=C\C=C\c2sc3ccc(-c4nc5ccccc5s4)cc3[n+]2CC)Sc2ccc(-c3nc4ccccc4s3)cc21.[Cl-].

What is the InChIKey of (2E)-5-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazole chloride?

The InChIKey is DVORXDHTUKEABE-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H27N4S4.ClH/c1-3-38-26-20-22(34-36-24-10-5-7-12-28(24)42-34)16-18-30(26)40-32(38)14-9-15-33-39(4-2)27-21-23(17-19-31(27)41-33)35-37-25-11-6-8-13-29(25)43-35;/h5-21H,3-4H2,1-2H3;1H/q+1;/p-1.

What are the key properties of (2E)-5-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazole chloride?

(2E)-5-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazole chloride has a molecular weight of 667.35 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-5-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazole chloride is sourced from PubChem (CID 45266425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).