3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]chromen-2-one iodide

C31H22IN3O2S — CID 51349960

About 3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]chromen-2-one iodide

3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]chromen-2-one iodide (PubChem CID 51349960) has the molecular formula C31H22IN3O2S and a molecular weight of 627.51 g/mol. Its IUPAC name is 3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]chromen-2-one iodide.

Molecular Properties

• Compound Name: 3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]chromen-2-one iodide
• PubChem CID: 51349960
• Molecular Formula: C31H22IN3O2S
• Molecular Weight: 627.51 g/mol
• Exact Mass: 627.05
• IUPAC Name: 3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]chromen-2-one iodide
• SMILES: CC[n+]1c(-c2cc3ccccc3oc2=O)n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21.[I-]
• InChI: InChI=1S/C31H22N3O2S.HI/c1-2-33-26-19-21(29-32-24-13-7-9-15-28(24)37-29)16-17-25(26)34(22-11-4-3-5-12-22)30(33)23-18-20-10-6-8-14-27(20)36-31(23)35;/h3-19H,2H2,1H3;1H/q+1;/p-1
• InChIKey: DGCNHFREUWJUDG-UHFFFAOYSA-M
• XLogP: 3.99
• TPSA: 51.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.51
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]chromen-2-one iodide?

The IUPAC name of 3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]chromen-2-one iodide (CID 51349960) is 3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]chromen-2-one iodide.

What is the SMILES notation for 3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]chromen-2-one iodide?

The canonical SMILES for 3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]chromen-2-one iodide is CC[n+]1c(-c2cc3ccccc3oc2=O)n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21.[I-].

What is the InChIKey of 3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]chromen-2-one iodide?

The InChIKey is DGCNHFREUWJUDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H22N3O2S.HI/c1-2-33-26-19-21(29-32-24-13-7-9-15-28(24)37-29)16-17-25(26)34(22-11-4-3-5-12-22)30(33)23-18-20-10-6-8-14-27(20)36-31(23)35;/h3-19H,2H2,1H3;1H/q+1;/p-1.

What are the key properties of 3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]chromen-2-one iodide?

3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]chromen-2-one iodide has a molecular weight of 627.51 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]chromen-2-one iodide is sourced from PubChem (CID 51349960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).