(2Z)-6-methyl-2-[(2E,4E)-5-(6-methyl-3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-propyl-1,3-benzothiazole

C27H31N2S2+ — CID 122534573

About (2Z)-6-methyl-2-[(2E,4E)-5-(6-methyl-3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-propyl-1,3-benzothiazole

(2Z)-6-methyl-2-[(2E,4E)-5-(6-methyl-3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-propyl-1,3-benzothiazole (PubChem CID 122534573) has the molecular formula C27H31N2S2+ and a molecular weight of 447.69 g/mol. Its IUPAC name is (2Z)-6-methyl-2-[(2E,4E)-5-(6-methyl-3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-propyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: (2Z)-6-methyl-2-[(2E,4E)-5-(6-methyl-3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-propyl-1,3-benzothiazole
• PubChem CID: 122534573
• Molecular Formula: C27H31N2S2+
• Molecular Weight: 447.69 g/mol
• Exact Mass: 447.19
• IUPAC Name: (2Z)-6-methyl-2-[(2E,4E)-5-(6-methyl-3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-propyl-1,3-benzothiazole
• SMILES: CCCN1/C(=C/C=C/C=C/c2sc3cc(C)ccc3[n+]2CCC)Sc2cc(C)ccc21
• InChI: InChI=1S/C27H31N2S2/c1-5-16-28-22-14-12-20(3)18-24(22)30-26(28)10-8-7-9-11-27-29(17-6-2)23-15-13-21(4)19-25(23)31-27/h7-15,18-19H,5-6,16-17H2,1-4H3/q+1
• InChIKey: YDCMSVCLDPUVEW-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.69
LogP ≤ 5	7.65
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)-6-methyl-2-[(2E,4E)-5-(6-methyl-3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-propyl-1,3-benzothiazole?

The IUPAC name of (2Z)-6-methyl-2-[(2E,4E)-5-(6-methyl-3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-propyl-1,3-benzothiazole (CID 122534573) is (2Z)-6-methyl-2-[(2E,4E)-5-(6-methyl-3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-propyl-1,3-benzothiazole.

What is the SMILES notation for (2Z)-6-methyl-2-[(2E,4E)-5-(6-methyl-3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-propyl-1,3-benzothiazole?

The canonical SMILES for (2Z)-6-methyl-2-[(2E,4E)-5-(6-methyl-3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-propyl-1,3-benzothiazole is CCCN1/C(=C/C=C/C=C/c2sc3cc(C)ccc3[n+]2CCC)Sc2cc(C)ccc21.

What is the InChIKey of (2Z)-6-methyl-2-[(2E,4E)-5-(6-methyl-3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-propyl-1,3-benzothiazole?

The InChIKey is YDCMSVCLDPUVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N2S2/c1-5-16-28-22-14-12-20(3)18-24(22)30-26(28)10-8-7-9-11-27-29(17-6-2)23-15-13-21(4)19-25(23)31-27/h7-15,18-19H,5-6,16-17H2,1-4H3/q+1.

What are the key properties of (2Z)-6-methyl-2-[(2E,4E)-5-(6-methyl-3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-propyl-1,3-benzothiazole?

(2Z)-6-methyl-2-[(2E,4E)-5-(6-methyl-3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-propyl-1,3-benzothiazole has a molecular weight of 447.69 g/mol, XLogP of 7.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-6-methyl-2-[(2E,4E)-5-(6-methyl-3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-propyl-1,3-benzothiazole is sourced from PubChem (CID 122534573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).