2-[3,5-bis(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)-7-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)hepta-2,5-dienylidene]-3-methyl-5-phenyl-1,3-benzoxazole

C51H40Cl2N4O2S2+2 — CID 59044382

About 2-[3,5-bis(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)-7-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)hepta-2,5-dienylidene]-3-methyl-5-phenyl-1,3-benzoxazole

2-[3,5-bis(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)-7-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)hepta-2,5-dienylidene]-3-methyl-5-phenyl-1,3-benzoxazole (PubChem CID 59044382) has the molecular formula C51H40Cl2N4O2S2+2 and a molecular weight of 875.95 g/mol. Its IUPAC name is 2-[3,5-bis(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)-7-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)hepta-2,5-dienylidene]-3-methyl-5-phenyl-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[3,5-bis(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)-7-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)hepta-2,5-dienylidene]-3-methyl-5-phenyl-1,3-benzoxazole
• PubChem CID: 59044382
• Molecular Formula: C51H40Cl2N4O2S2+2
• Molecular Weight: 875.95 g/mol
• Exact Mass: 874.20
• IUPAC Name: 2-[3,5-bis(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)-7-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)hepta-2,5-dienylidene]-3-methyl-5-phenyl-1,3-benzoxazole
• SMILES: CN1C(=CC=C(CC(=CC=C2Oc3ccc(-c4ccccc4)cc3N2C)c2sc3ccc(Cl)cc3[n+]2C)c2sc3ccc(Cl)cc3[n+]2C)Oc2ccc(-c3ccccc3)cc21
• InChI: InChI=1S/C51H40Cl2N4O2S2/c1-54-40-28-34(32-11-7-5-8-12-32)15-21-44(40)58-48(54)25-17-36(50-56(3)42-30-38(52)19-23-46(42)60-50)27-37(51-57(4)43-31-39(53)20-24-47(43)61-51)18-26-49-55(2)41-29-35(16-22-45(41)59-49)33-13-9-6-10-14-33/h5-26,28-31H,27H2,1-4H3/q+2
• InChIKey: JXJJCQJZKJFINU-UHFFFAOYSA-N
• XLogP: 13.00
• TPSA: 32.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.95
LogP ≤ 5	13.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 2-[3,5-bis(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)-7-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)hepta-2,5-dienylidene]-3-methyl-5-phenyl-1,3-benzoxazole?

The IUPAC name of 2-[3,5-bis(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)-7-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)hepta-2,5-dienylidene]-3-methyl-5-phenyl-1,3-benzoxazole (CID 59044382) is 2-[3,5-bis(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)-7-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)hepta-2,5-dienylidene]-3-methyl-5-phenyl-1,3-benzoxazole.

What is the SMILES notation for 2-[3,5-bis(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)-7-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)hepta-2,5-dienylidene]-3-methyl-5-phenyl-1,3-benzoxazole?

The canonical SMILES for 2-[3,5-bis(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)-7-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)hepta-2,5-dienylidene]-3-methyl-5-phenyl-1,3-benzoxazole is CN1C(=CC=C(CC(=CC=C2Oc3ccc(-c4ccccc4)cc3N2C)c2sc3ccc(Cl)cc3[n+]2C)c2sc3ccc(Cl)cc3[n+]2C)Oc2ccc(-c3ccccc3)cc21.

What is the InChIKey of 2-[3,5-bis(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)-7-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)hepta-2,5-dienylidene]-3-methyl-5-phenyl-1,3-benzoxazole?

The InChIKey is JXJJCQJZKJFINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40Cl2N4O2S2/c1-54-40-28-34(32-11-7-5-8-12-32)15-21-44(40)58-48(54)25-17-36(50-56(3)42-30-38(52)19-23-46(42)60-50)27-37(51-57(4)43-31-39(53)20-24-47(43)61-51)18-26-49-55(2)41-29-35(16-22-45(41)59-49)33-13-9-6-10-14-33/h5-26,28-31H,27H2,1-4H3/q+2.

What are the key properties of 2-[3,5-bis(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)-7-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)hepta-2,5-dienylidene]-3-methyl-5-phenyl-1,3-benzoxazole?

2-[3,5-bis(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)-7-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)hepta-2,5-dienylidene]-3-methyl-5-phenyl-1,3-benzoxazole has a molecular weight of 875.95 g/mol, XLogP of 13.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)-7-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)hepta-2,5-dienylidene]-3-methyl-5-phenyl-1,3-benzoxazole is sourced from PubChem (CID 59044382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).