3-[(3E)-3-(1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidene)-2-methylcyclopenten-1-yl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole

C26H23N2S2+ — CID 23640242

About 3-[(3E)-3-(1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidene)-2-methylcyclopenten-1-yl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole

3-[(3E)-3-(1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidene)-2-methylcyclopenten-1-yl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole (PubChem CID 23640242) has the molecular formula C26H23N2S2+ and a molecular weight of 427.62 g/mol. Its IUPAC name is 3-[(3E)-3-(1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidene)-2-methylcyclopenten-1-yl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole.

Molecular Properties

• Compound Name: 3-[(3E)-3-(1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidene)-2-methylcyclopenten-1-yl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole
• PubChem CID: 23640242
• Molecular Formula: C26H23N2S2+
• Molecular Weight: 427.62 g/mol
• Exact Mass: 427.13
• IUPAC Name: 3-[(3E)-3-(1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidene)-2-methylcyclopenten-1-yl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole
• SMILES: CC1=C(C2=C3Sc4ccccc4N3CC2)CC/C1=C1/CC[n+]2c1sc1ccccc12
• InChI: InChI=1S/C26H23N2S2/c1-16-17(19-12-14-27-21-6-2-4-8-23(21)29-25(19)27)10-11-18(16)20-13-15-28-22-7-3-5-9-24(22)30-26(20)28/h2-9H,10-15H2,1H3/q+1
• InChIKey: LNCUTMSGZITERZ-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.62
LogP ≤ 5	6.68
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-[(3E)-3-(1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidene)-2-methylcyclopenten-1-yl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole?

The IUPAC name of 3-[(3E)-3-(1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidene)-2-methylcyclopenten-1-yl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole (CID 23640242) is 3-[(3E)-3-(1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidene)-2-methylcyclopenten-1-yl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole.

What is the SMILES notation for 3-[(3E)-3-(1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidene)-2-methylcyclopenten-1-yl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole?

The canonical SMILES for 3-[(3E)-3-(1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidene)-2-methylcyclopenten-1-yl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole is CC1=C(C2=C3Sc4ccccc4N3CC2)CC/C1=C1/CC[n+]2c1sc1ccccc12.

What is the InChIKey of 3-[(3E)-3-(1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidene)-2-methylcyclopenten-1-yl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole?

The InChIKey is LNCUTMSGZITERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N2S2/c1-16-17(19-12-14-27-21-6-2-4-8-23(21)29-25(19)27)10-11-18(16)20-13-15-28-22-7-3-5-9-24(22)30-26(20)28/h2-9H,10-15H2,1H3/q+1.

What are the key properties of 3-[(3E)-3-(1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidene)-2-methylcyclopenten-1-yl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole?

3-[(3E)-3-(1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidene)-2-methylcyclopenten-1-yl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole has a molecular weight of 427.62 g/mol, XLogP of 6.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3E)-3-(1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidene)-2-methylcyclopenten-1-yl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 23640242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).