2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium;3,5-dimethyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-1,3-benzoxazole

C44H38N4O2S2+2 — CID 54010095

About 2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium;3,5-dimethyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-1,3-benzoxazole

2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium;3,5-dimethyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-1,3-benzoxazole (PubChem CID 54010095) has the molecular formula C44H38N4O2S2+2 and a molecular weight of 718.95 g/mol. Its IUPAC name is 2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium;3,5-dimethyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium;3,5-dimethyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-1,3-benzoxazole
• PubChem CID: 54010095
• Molecular Formula: C44H38N4O2S2+2
• Molecular Weight: 718.95 g/mol
• Exact Mass: 718.24
• IUPAC Name: 2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium;3,5-dimethyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-1,3-benzoxazole
• SMILES: Cc1ccc2c(c1)N(C)/C(=C/c1oc3ccc4ccccc4c3[n+]1C)S2.Cc1ccc2c(c1)N(C)C(=Cc1sc3ccc4ccccc4c3[n+]1C)O2
• InChI: InChI=1S/2C22H19N2OS/c1-14-8-11-19-17(12-14)23(2)21(26-19)13-20-24(3)22-16-7-5-4-6-15(16)9-10-18(22)25-20;1-14-8-10-18-17(12-14)23(2)20(25-18)13-21-24(3)22-16-7-5-4-6-15(16)9-11-19(22)26-21/h2*4-13H,1-3H3/q2*+1
• InChIKey: KRSCXFNWEOIEDY-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 36.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.95
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium;3,5-dimethyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-1,3-benzoxazole?

The IUPAC name of 2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium;3,5-dimethyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-1,3-benzoxazole (CID 54010095) is 2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium;3,5-dimethyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-1,3-benzoxazole.

What is the SMILES notation for 2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium;3,5-dimethyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-1,3-benzoxazole?

The canonical SMILES for 2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium;3,5-dimethyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-1,3-benzoxazole is Cc1ccc2c(c1)N(C)/C(=C/c1oc3ccc4ccccc4c3[n+]1C)S2.Cc1ccc2c(c1)N(C)C(=Cc1sc3ccc4ccccc4c3[n+]1C)O2.

What is the InChIKey of 2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium;3,5-dimethyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-1,3-benzoxazole?

The InChIKey is KRSCXFNWEOIEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H19N2OS/c1-14-8-11-19-17(12-14)23(2)21(26-19)13-20-24(3)22-16-7-5-4-6-15(16)9-10-18(22)25-20;1-14-8-10-18-17(12-14)23(2)20(25-18)13-21-24(3)22-16-7-5-4-6-15(16)9-11-19(22)26-21/h2*4-13H,1-3H3/q2*+1.

What are the key properties of 2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium;3,5-dimethyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-1,3-benzoxazole?

2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium;3,5-dimethyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-1,3-benzoxazole has a molecular weight of 718.95 g/mol, XLogP of 10.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium;3,5-dimethyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-1,3-benzoxazole is sourced from PubChem (CID 54010095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).