2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2,3,4,5,6-pentafluorobenzoate

C16H9F5N2O5S2 — CID 10576231

IUPAC2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2,3,4,5,6-pentafluorobenzoate
SMILESNS(=O)(=O)c1nc2ccc(OCCOC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1
InChIInChI=1S/C16H9F5N2O5S2/c17-10-9(11(18)13(20)14(21)12(10)19)15(24)28-4-3-27-6-1-2-7-8(5-6)29-16(23-7)30(22,25)26/h1-2,5H,3-4H2,(H2,22,25,26)
InChIKeyGCVNOSTYUVURLK-UHFFFAOYSA-N
MW468.38 g/mol
LogP2.88
Rot. Bonds6

About 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2,3,4,5,6-pentafluorobenzoate

2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2,3,4,5,6-pentafluorobenzoate (PubChem CID 10576231) has the molecular formula C16H9F5N2O5S2 and a molecular weight of 468.38 g/mol. Its IUPAC name is 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2,3,4,5,6-pentafluorobenzoate
PubChem CID10576231
Molecular FormulaC16H9F5N2O5S2
Molecular Weight468.38 g/mol
Exact Mass467.99
IUPAC Name2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2,3,4,5,6-pentafluorobenzoate
SMILESNS(=O)(=O)c1nc2ccc(OCCOC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1
InChIInChI=1S/C16H9F5N2O5S2/c17-10-9(11(18)13(20)14(21)12(10)19)15(24)28-4-3-27-6-1-2-7-8(5-6)29-16(23-7)30(22,25)26/h1-2,5H,3-4H2,(H2,22,25,26)
InChIKeyGCVNOSTYUVURLK-UHFFFAOYSA-N
XLogP2.88
TPSA108.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-(Benzyloxy)-1,3-benzothiazole-2-sulfonamide
CID 23275795
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-octane-1-sulfonic acid 2-(2-sulfamoyl-benzothiazol-6-yloxy)-ethyl ester
CID 10842801
1,1,2,2,3,3,4,4,4-Nonafluoro-butane-1-sulfonic acid 2-(2-sulfamoyl-benzothiazol-6-yloxy)-ethyl ester
CID 10650429
2,3,4,5,6-Pentafluoro-benzoic acid 2-sulfamoyl-benzothiazol-6-yl ester
CID 10693598
2,3,4,5,6-Pentafluoro-benzenesulfonic acid 2-(2-sulfamoyl-benzothiazol-6-yloxy)-ethyl ester
CID 10744110
Trifluoro-methanesulfonic acid 2-(2-sulfamoyl-benzothiazol-6-yloxy)-ethyl ester
CID 10763843
Benzoic acid 2-methyl-benzothiazol-6-yl ester
CID 836197
2-[(6-Ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylethanone
CID 796581
2-Sulfamoyl-1,3-benzothiazol-6-yl butanoate
CID 13236651
2-Sulfamoyl-1,3-benzothiazol-6-yl phenylacetate
CID 13236652
2-Sulfamoyl-6-benzothiazolyl Benzoate
CID 13236653
2-Sulfamoyl-6-benzothiazolyl 2-(4-chlorophenyl)acetate
CID 13236654

Frequently Asked Questions

What is the IUPAC name of 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2,3,4,5,6-pentafluorobenzoate (CID 10576231) is 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2,3,4,5,6-pentafluorobenzoate is NS(=O)(=O)c1nc2ccc(OCCOC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1.
What is the InChIKey of 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is GCVNOSTYUVURLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F5N2O5S2/c17-10-9(11(18)13(20)14(21)12(10)19)15(24)28-4-3-27-6-1-2-7-8(5-6)29-16(23-7)30(22,25)26/h1-2,5H,3-4H2,(H2,22,25,26).
What are the key properties of 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2,3,4,5,6-pentafluorobenzoate?
2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 468.38 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 10576231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).