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

C26H25N2S2+ — CID 59876095

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

3-methyl-2-[2-[2-methyl-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazole (PubChem CID 59876095) has the molecular formula C26H25N2S2+ and a molecular weight of 429.63 g/mol. Its IUPAC name is 3-methyl-2-[2-[2-methyl-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 3-methyl-2-[2-[2-methyl-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazole
• PubChem CID: 59876095
• Molecular Formula: C26H25N2S2+
• Molecular Weight: 429.63 g/mol
• Exact Mass: 429.15
• IUPAC Name: 3-methyl-2-[2-[2-methyl-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazole
• SMILES: CC1=C(C=Cc2sc3ccccc3[n+]2C)CCC1=CC=C1Sc2ccccc2N1C
• InChI: InChI=1S/C26H25N2S2/c1-18-19(14-16-25-27(2)21-8-4-6-10-23(21)29-25)12-13-20(18)15-17-26-28(3)22-9-5-7-11-24(22)30-26/h4-11,14-17H,12-13H2,1-3H3/q+1
• InChIKey: GAOFHQGCKOYLGJ-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.63
LogP ≤ 5	6.86
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-methyl-2-[2-[2-methyl-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazole?

The IUPAC name of 3-methyl-2-[2-[2-methyl-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazole (CID 59876095) is 3-methyl-2-[2-[2-methyl-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazole.

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

The canonical SMILES for 3-methyl-2-[2-[2-methyl-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazole is CC1=C(C=Cc2sc3ccccc3[n+]2C)CCC1=CC=C1Sc2ccccc2N1C.

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

The InChIKey is GAOFHQGCKOYLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N2S2/c1-18-19(14-16-25-27(2)21-8-4-6-10-23(21)29-25)12-13-20(18)15-17-26-28(3)22-9-5-7-11-24(22)30-26/h4-11,14-17H,12-13H2,1-3H3/q+1.

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

3-methyl-2-[2-[2-methyl-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazole has a molecular weight of 429.63 g/mol, XLogP of 6.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[2-[2-methyl-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazole is sourced from PubChem (CID 59876095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).