(2Z)-1-methyl-2-[(Z)-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-phenylprop-2-enylidene]benzo[e][1,3]benzothiazole

C33H25N2S2+ — CID 6335732

About (2Z)-1-methyl-2-[(Z)-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-phenylprop-2-enylidene]benzo[e][1,3]benzothiazole

(2Z)-1-methyl-2-[(Z)-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-phenylprop-2-enylidene]benzo[e][1,3]benzothiazole (PubChem CID 6335732) has the molecular formula C33H25N2S2+ and a molecular weight of 513.71 g/mol. Its IUPAC name is (2Z)-1-methyl-2-[(Z)-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-phenylprop-2-enylidene]benzo[e][1,3]benzothiazole.

Molecular Properties

• Compound Name: (2Z)-1-methyl-2-[(Z)-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-phenylprop-2-enylidene]benzo[e][1,3]benzothiazole
• PubChem CID: 6335732
• Molecular Formula: C33H25N2S2+
• Molecular Weight: 513.71 g/mol
• Exact Mass: 513.15
• IUPAC Name: (2Z)-1-methyl-2-[(Z)-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-phenylprop-2-enylidene]benzo[e][1,3]benzothiazole
• SMILES: CN1/C(=C/C(=C/c2sc3ccc4ccccc4c3[n+]2C)c2ccccc2)Sc2ccc3ccccc3c21
• InChI: InChI=1S/C33H25N2S2/c1-34-30(36-28-18-16-23-12-6-8-14-26(23)32(28)34)20-25(22-10-4-3-5-11-22)21-31-35(2)33-27-15-9-7-13-24(27)17-19-29(33)37-31/h3-21H,1-2H3/q+1
• InChIKey: NPNXXFUEKAXDPC-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.71
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-methyl-2-[(Z)-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-phenylprop-2-enylidene]benzo[e][1,3]benzothiazole?

The IUPAC name of (2Z)-1-methyl-2-[(Z)-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-phenylprop-2-enylidene]benzo[e][1,3]benzothiazole (CID 6335732) is (2Z)-1-methyl-2-[(Z)-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-phenylprop-2-enylidene]benzo[e][1,3]benzothiazole.

What is the SMILES notation for (2Z)-1-methyl-2-[(Z)-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-phenylprop-2-enylidene]benzo[e][1,3]benzothiazole?

The canonical SMILES for (2Z)-1-methyl-2-[(Z)-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-phenylprop-2-enylidene]benzo[e][1,3]benzothiazole is CN1/C(=C/C(=C/c2sc3ccc4ccccc4c3[n+]2C)c2ccccc2)Sc2ccc3ccccc3c21.

What is the InChIKey of (2Z)-1-methyl-2-[(Z)-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-phenylprop-2-enylidene]benzo[e][1,3]benzothiazole?

The InChIKey is NPNXXFUEKAXDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N2S2/c1-34-30(36-28-18-16-23-12-6-8-14-26(23)32(28)34)20-25(22-10-4-3-5-11-22)21-31-35(2)33-27-15-9-7-13-24(27)17-19-29(33)37-31/h3-21H,1-2H3/q+1.

What are the key properties of (2Z)-1-methyl-2-[(Z)-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-phenylprop-2-enylidene]benzo[e][1,3]benzothiazole?

(2Z)-1-methyl-2-[(Z)-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-phenylprop-2-enylidene]benzo[e][1,3]benzothiazole has a molecular weight of 513.71 g/mol, XLogP of 8.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-1-methyl-2-[(Z)-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-phenylprop-2-enylidene]benzo[e][1,3]benzothiazole is sourced from PubChem (CID 6335732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).