3-tert-butyl-2-[2-[3-[2-(3-tert-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazole

C31H34ClN2S2+ — CID 123150126

About 3-tert-butyl-2-[2-[3-[2-(3-tert-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazole

3-tert-butyl-2-[2-[3-[2-(3-tert-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazole (PubChem CID 123150126) has the molecular formula C31H34ClN2S2+ and a molecular weight of 534.21 g/mol. Its IUPAC name is 3-tert-butyl-2-[2-[3-[2-(3-tert-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 3-tert-butyl-2-[2-[3-[2-(3-tert-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazole
• PubChem CID: 123150126
• Molecular Formula: C31H34ClN2S2+
• Molecular Weight: 534.21 g/mol
• Exact Mass: 533.18
• IUPAC Name: 3-tert-butyl-2-[2-[3-[2-(3-tert-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazole
• SMILES: CC(C)(C)N1C(=CC=C2CCC(C=Cc3sc4ccccc4[n+]3C(C)(C)C)=C2Cl)Sc2ccccc21
• InChI: InChI=1S/C31H34ClN2S2/c1-30(2,3)33-23-11-7-9-13-25(23)35-27(33)19-17-21-15-16-22(29(21)32)18-20-28-34(31(4,5)6)24-12-8-10-14-26(24)36-28/h7-14,17-20H,15-16H2,1-6H3/q+1
• InChIKey: IHGBQLILFOCNKH-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.21
LogP ≤ 5	9.42
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 3-tert-butyl-2-[2-[3-[2-(3-tert-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazole?

The IUPAC name of 3-tert-butyl-2-[2-[3-[2-(3-tert-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazole (CID 123150126) is 3-tert-butyl-2-[2-[3-[2-(3-tert-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazole.

What is the SMILES notation for 3-tert-butyl-2-[2-[3-[2-(3-tert-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazole?

The canonical SMILES for 3-tert-butyl-2-[2-[3-[2-(3-tert-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazole is CC(C)(C)N1C(=CC=C2CCC(C=Cc3sc4ccccc4[n+]3C(C)(C)C)=C2Cl)Sc2ccccc21.

What is the InChIKey of 3-tert-butyl-2-[2-[3-[2-(3-tert-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazole?

The InChIKey is IHGBQLILFOCNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN2S2/c1-30(2,3)33-23-11-7-9-13-25(23)35-27(33)19-17-21-15-16-22(29(21)32)18-20-28-34(31(4,5)6)24-12-8-10-14-26(24)36-28/h7-14,17-20H,15-16H2,1-6H3/q+1.

What are the key properties of 3-tert-butyl-2-[2-[3-[2-(3-tert-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazole?

3-tert-butyl-2-[2-[3-[2-(3-tert-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazole has a molecular weight of 534.21 g/mol, XLogP of 9.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-2-[2-[3-[2-(3-tert-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazole is sourced from PubChem (CID 123150126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).