2-[2-[2-chloro-3-[2-(3-ethylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethylbenzo[f][1,3]benzothiazole

C35H30ClN2S2+ — CID 54259226

About 2-[2-[2-chloro-3-[2-(3-ethylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethylbenzo[f][1,3]benzothiazole

2-[2-[2-chloro-3-[2-(3-ethylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethylbenzo[f][1,3]benzothiazole (PubChem CID 54259226) has the molecular formula C35H30ClN2S2+ and a molecular weight of 578.23 g/mol. Its IUPAC name is 2-[2-[2-chloro-3-[2-(3-ethylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethylbenzo[f][1,3]benzothiazole.

Molecular Properties

• Compound Name: 2-[2-[2-chloro-3-[2-(3-ethylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethylbenzo[f][1,3]benzothiazole
• PubChem CID: 54259226
• Molecular Formula: C35H30ClN2S2+
• Molecular Weight: 578.23 g/mol
• Exact Mass: 577.15
• IUPAC Name: 2-[2-[2-chloro-3-[2-(3-ethylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethylbenzo[f][1,3]benzothiazole
• SMILES: CCN1C(=CC=C2CCC(C=Cc3sc4cc5ccccc5cc4[n+]3CC)=C2Cl)Sc2cc3ccccc3cc21
• InChI: InChI=1S/C35H30ClN2S2/c1-3-37-29-19-25-9-5-7-11-27(25)21-31(29)39-33(37)17-15-23-13-14-24(35(23)36)16-18-34-38(4-2)30-20-26-10-6-8-12-28(26)22-32(30)40-34/h5-12,15-22H,3-4,13-14H2,1-2H3/q+1
• InChIKey: RCHCTYCDMPQRRK-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.23
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-chloro-3-[2-(3-ethylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethylbenzo[f][1,3]benzothiazole?

The IUPAC name of 2-[2-[2-chloro-3-[2-(3-ethylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethylbenzo[f][1,3]benzothiazole (CID 54259226) is 2-[2-[2-chloro-3-[2-(3-ethylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethylbenzo[f][1,3]benzothiazole.

What is the SMILES notation for 2-[2-[2-chloro-3-[2-(3-ethylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethylbenzo[f][1,3]benzothiazole?

The canonical SMILES for 2-[2-[2-chloro-3-[2-(3-ethylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethylbenzo[f][1,3]benzothiazole is CCN1C(=CC=C2CCC(C=Cc3sc4cc5ccccc5cc4[n+]3CC)=C2Cl)Sc2cc3ccccc3cc21.

What is the InChIKey of 2-[2-[2-chloro-3-[2-(3-ethylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethylbenzo[f][1,3]benzothiazole?

The InChIKey is RCHCTYCDMPQRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30ClN2S2/c1-3-37-29-19-25-9-5-7-11-27(25)21-31(29)39-33(37)17-15-23-13-14-24(35(23)36)16-18-34-38(4-2)30-20-26-10-6-8-12-28(26)22-32(30)40-34/h5-12,15-22H,3-4,13-14H2,1-2H3/q+1.

What are the key properties of 2-[2-[2-chloro-3-[2-(3-ethylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethylbenzo[f][1,3]benzothiazole?

2-[2-[2-chloro-3-[2-(3-ethylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethylbenzo[f][1,3]benzothiazole has a molecular weight of 578.23 g/mol, XLogP of 10.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-chloro-3-[2-(3-ethylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethylbenzo[f][1,3]benzothiazole is sourced from PubChem (CID 54259226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).