[9-[2-carboxy-5-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C39H37FN5O5S+ — CID 66886837

About [9-[2-carboxy-5-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[2-carboxy-5-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 66886837) has the molecular formula C39H37FN5O5S+ and a molecular weight of 706.82 g/mol. Its IUPAC name is [9-[2-carboxy-5-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [9-[2-carboxy-5-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
• PubChem CID: 66886837
• Molecular Formula: C39H37FN5O5S+
• Molecular Weight: 706.82 g/mol
• Exact Mass: 706.25
• IUPAC Name: [9-[2-carboxy-5-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
• SMILES: CN(C)c1ccc2c(-c3cc(C(=O)NCCCCCCOc4cc5sc(C#N)nc5cc4F)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
• InChI: InChI=1S/C39H36FN5O5S/c1-44(2)24-10-13-27-32(18-24)50-33-19-25(45(3)4)11-14-28(33)37(27)29-17-23(9-12-26(29)39(47)48)38(46)42-15-7-5-6-8-16-49-34-21-35-31(20-30(34)40)43-36(22-41)51-35/h9-14,17-21H,5-8,15-16H2,1-4H3,(H-,42,46,47,48)/p+1
• InChIKey: VOSBFIKMLYSBEA-UHFFFAOYSA-O
• XLogP: 6.99
• TPSA: 131.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.82
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[2-carboxy-5-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The IUPAC name of [9-[2-carboxy-5-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 66886837) is [9-[2-carboxy-5-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

What is the SMILES notation for [9-[2-carboxy-5-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The canonical SMILES for [9-[2-carboxy-5-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3cc(C(=O)NCCCCCCOc4cc5sc(C#N)nc5cc4F)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.

What is the InChIKey of [9-[2-carboxy-5-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The InChIKey is VOSBFIKMLYSBEA-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H36FN5O5S/c1-44(2)24-10-13-27-32(18-24)50-33-19-25(45(3)4)11-14-28(33)37(27)29-17-23(9-12-26(29)39(47)48)38(46)42-15-7-5-6-8-16-49-34-21-35-31(20-30(34)40)43-36(22-41)51-35/h9-14,17-21H,5-8,15-16H2,1-4H3,(H-,42,46,47,48)/p+1.

What are the key properties of [9-[2-carboxy-5-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

[9-[2-carboxy-5-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 706.82 g/mol, XLogP of 6.99, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[2-carboxy-5-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 66886837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).