2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-N,N-diethylcyclopenten-1-amine

C31H34Cl2N3S2+ — CID 54122184

About 2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-N,N-diethylcyclopenten-1-amine

2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-N,N-diethylcyclopenten-1-amine (PubChem CID 54122184) has the molecular formula C31H34Cl2N3S2+ and a molecular weight of 583.67 g/mol. Its IUPAC name is 2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-N,N-diethylcyclopenten-1-amine.

Molecular Properties

• Compound Name: 2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-N,N-diethylcyclopenten-1-amine
• PubChem CID: 54122184
• Molecular Formula: C31H34Cl2N3S2+
• Molecular Weight: 583.67 g/mol
• Exact Mass: 582.16
• IUPAC Name: 2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-N,N-diethylcyclopenten-1-amine
• SMILES: CCN(CC)C1=C(C=Cc2sc3ccc(Cl)cc3[n+]2CC)CCC1=CC=C1Sc2ccc(Cl)cc2N1CC
• InChI: InChI=1S/C31H34Cl2N3S2/c1-5-34(6-2)31-21(11-17-29-35(7-3)25-19-23(32)13-15-27(25)37-29)9-10-22(31)12-18-30-36(8-4)26-20-24(33)14-16-28(26)38-30/h11-20H,5-10H2,1-4H3/q+1
• InChIKey: XKQSLIIWMRQYNC-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 10.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.67
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-N,N-diethylcyclopenten-1-amine?

The IUPAC name of 2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-N,N-diethylcyclopenten-1-amine (CID 54122184) is 2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-N,N-diethylcyclopenten-1-amine.

What is the SMILES notation for 2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-N,N-diethylcyclopenten-1-amine?

The canonical SMILES for 2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-N,N-diethylcyclopenten-1-amine is CCN(CC)C1=C(C=Cc2sc3ccc(Cl)cc3[n+]2CC)CCC1=CC=C1Sc2ccc(Cl)cc2N1CC.

What is the InChIKey of 2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-N,N-diethylcyclopenten-1-amine?

The InChIKey is XKQSLIIWMRQYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N3S2/c1-5-34(6-2)31-21(11-17-29-35(7-3)25-19-23(32)13-15-27(25)37-29)9-10-22(31)12-18-30-36(8-4)26-20-24(33)14-16-28(26)38-30/h11-20H,5-10H2,1-4H3/q+1.

What are the key properties of 2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-N,N-diethylcyclopenten-1-amine?

2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-N,N-diethylcyclopenten-1-amine has a molecular weight of 583.67 g/mol, XLogP of 9.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-N,N-diethylcyclopenten-1-amine is sourced from PubChem (CID 54122184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).