2-[2-[(E,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole

C42H35N6O2S+ — CID 136568734

About 2-[2-[(E,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole

2-[2-[(E,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole (PubChem CID 136568734) has the molecular formula C42H35N6O2S+ and a molecular weight of 687.85 g/mol. Its IUPAC name is 2-[2-[(E,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[2-[(E,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole
• PubChem CID: 136568734
• Molecular Formula: C42H35N6O2S+
• Molecular Weight: 687.85 g/mol
• Exact Mass: 687.25
• IUPAC Name: 2-[2-[(E,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole
• SMILES: CCN1/C(=C\C=C\c2n(-c3ccccc3)c3ccc(-c4nc5ccccc5o4)cc3[n+]2CC)N(C)c2cc(Oc3nc4ccccc4s3)ccc21
• InChI: InChI=1S/C42H35N6O2S/c1-4-46-33-25-23-30(49-42-44-32-17-10-12-19-38(32)51-42)27-35(33)45(3)39(46)20-13-21-40-47(5-2)36-26-28(41-43-31-16-9-11-18-37(31)50-41)22-24-34(36)48(40)29-14-7-6-8-15-29/h6-27H,4-5H2,1-3H3/q+1
• InChIKey: NWSICDSUOIONLN-UHFFFAOYSA-N
• XLogP: 9.98
• TPSA: 63.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.85
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[2-[(E,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole?

The IUPAC name of 2-[2-[(E,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole (CID 136568734) is 2-[2-[(E,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[2-[(E,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[2-[(E,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole is CCN1/C(=C\C=C\c2n(-c3ccccc3)c3ccc(-c4nc5ccccc5o4)cc3[n+]2CC)N(C)c2cc(Oc3nc4ccccc4s3)ccc21.

What is the InChIKey of 2-[2-[(E,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole?

The InChIKey is NWSICDSUOIONLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35N6O2S/c1-4-46-33-25-23-30(49-42-44-32-17-10-12-19-38(32)51-42)27-35(33)45(3)39(46)20-13-21-40-47(5-2)36-26-28(41-43-31-16-9-11-18-37(31)50-41)22-24-34(36)48(40)29-14-7-6-8-15-29/h6-27H,4-5H2,1-3H3/q+1.

What are the key properties of 2-[2-[(E,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole?

2-[2-[(E,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole has a molecular weight of 687.85 g/mol, XLogP of 9.98, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E,3Z)-3-[5-(1,3-benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole is sourced from PubChem (CID 136568734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).