4-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

C39H36FN5O5S — CID 66886836

IUPAC4-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
SMILESCN(C)c1ccc2c(-c3cc(C(=O)NCCCCCCOc4cc5sc(C#N)nc5cc4F)ccc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=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)
InChIKeyVOSBFIKMLYSBEA-UHFFFAOYSA-N
MW705.81 g/mol
LogP5.66
Rot. Bonds12

About 4-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

4-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (PubChem CID 66886836) has the molecular formula C39H36FN5O5S and a molecular weight of 705.81 g/mol. Its IUPAC name is 4-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

Molecular Properties

Compound Name4-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
PubChem CID66886836
Molecular FormulaC39H36FN5O5S
Molecular Weight705.81 g/mol
Exact Mass705.24
IUPAC Name4-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
SMILESCN(C)c1ccc2c(-c3cc(C(=O)NCCCCCCOc4cc5sc(C#N)nc5cc4F)ccc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=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)
InChIKeyVOSBFIKMLYSBEA-UHFFFAOYSA-N
XLogP5.66
TPSA134.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.81
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
The IUPAC name of 4-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (CID 66886836) is 4-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.
What is the SMILES notation for 4-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
The canonical SMILES for 4-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate 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 4-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
The InChIKey is VOSBFIKMLYSBEA-UHFFFAOYSA-N. 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).
What are the key properties of 4-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
4-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate has a molecular weight of 705.81 g/mol, XLogP of 5.66, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is sourced from PubChem (CID 66886836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).