(2Z)-3-propyl-2-[5-(3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole

C25H27N2S2+ — CID 91972133

About (2Z)-3-propyl-2-[5-(3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole

(2Z)-3-propyl-2-[5-(3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole (PubChem CID 91972133) has the molecular formula C25H27N2S2+ and a molecular weight of 419.64 g/mol. Its IUPAC name is (2Z)-3-propyl-2-[5-(3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole.

Molecular Properties

• Compound Name: (2Z)-3-propyl-2-[5-(3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole
• PubChem CID: 91972133
• Molecular Formula: C25H27N2S2+
• Molecular Weight: 419.64 g/mol
• Exact Mass: 419.16
• IUPAC Name: (2Z)-3-propyl-2-[5-(3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole
• SMILES: CCCN1/C(=C/C=CC=Cc2sc3ccccc3[n+]2CCC)Sc2ccccc21
• InChI: InChI=1S/C25H27N2S2/c1-3-18-26-20-12-8-10-14-22(20)28-24(26)16-6-5-7-17-25-27(19-4-2)21-13-9-11-15-23(21)29-25/h5-17H,3-4,18-19H2,1-2H3/q+1
• InChIKey: XJZXHBYIBXUEMY-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.64
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-propyl-2-[5-(3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole?

The IUPAC name of (2Z)-3-propyl-2-[5-(3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole (CID 91972133) is (2Z)-3-propyl-2-[5-(3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole.

What is the SMILES notation for (2Z)-3-propyl-2-[5-(3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole?

The canonical SMILES for (2Z)-3-propyl-2-[5-(3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole is CCCN1/C(=C/C=CC=Cc2sc3ccccc3[n+]2CCC)Sc2ccccc21.

What is the InChIKey of (2Z)-3-propyl-2-[5-(3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole?

The InChIKey is XJZXHBYIBXUEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N2S2/c1-3-18-26-20-12-8-10-14-22(20)28-24(26)16-6-5-7-17-25-27(19-4-2)21-13-9-11-15-23(21)29-25/h5-17H,3-4,18-19H2,1-2H3/q+1.

What are the key properties of (2Z)-3-propyl-2-[5-(3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole?

(2Z)-3-propyl-2-[5-(3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole has a molecular weight of 419.64 g/mol, XLogP of 7.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-propyl-2-[5-(3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole is sourced from PubChem (CID 91972133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).