(2-sulfamoyl-1,3-benzothiazol-6-yl) 2,3,4,5,6-pentafluorobenzoate

C14H5F5N2O4S2 — CID 10693598

IUPAC(2-sulfamoyl-1,3-benzothiazol-6-yl) 2,3,4,5,6-pentafluorobenzoate
SMILESNS(=O)(=O)c1nc2ccc(OC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1
InChIInChI=1S/C14H5F5N2O4S2/c15-8-7(9(16)11(18)12(19)10(8)17)13(22)25-4-1-2-5-6(3-4)26-14(21-5)27(20,23)24/h1-3H,(H2,20,23,24)
InChIKeyNGOWHFOEQRKCQX-UHFFFAOYSA-N
MW424.33 g/mol
LogP2.86
Rot. Bonds3

About (2-sulfamoyl-1,3-benzothiazol-6-yl) 2,3,4,5,6-pentafluorobenzoate

(2-sulfamoyl-1,3-benzothiazol-6-yl) 2,3,4,5,6-pentafluorobenzoate (PubChem CID 10693598) has the molecular formula C14H5F5N2O4S2 and a molecular weight of 424.33 g/mol. Its IUPAC name is (2-sulfamoyl-1,3-benzothiazol-6-yl) 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name(2-sulfamoyl-1,3-benzothiazol-6-yl) 2,3,4,5,6-pentafluorobenzoate
PubChem CID10693598
Molecular FormulaC14H5F5N2O4S2
Molecular Weight424.33 g/mol
Exact Mass423.96
IUPAC Name(2-sulfamoyl-1,3-benzothiazol-6-yl) 2,3,4,5,6-pentafluorobenzoate
SMILESNS(=O)(=O)c1nc2ccc(OC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1
InChIInChI=1S/C14H5F5N2O4S2/c15-8-7(9(16)11(18)12(19)10(8)17)13(22)25-4-1-2-5-6(3-4)26-14(21-5)27(20,23)24/h1-3H,(H2,20,23,24)
InChIKeyNGOWHFOEQRKCQX-UHFFFAOYSA-N
XLogP2.86
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(Benzyloxy)-1,3-benzothiazole-2-sulfonamide
CID 23275795
2,3,4,5,6-Pentafluoro-benzoic acid 2-(2-sulfamoyl-benzothiazol-6-yloxy)-ethyl ester
CID 10576231
2,3,4,5,6-Pentafluoro-benzenesulfonic acid 2-(2-sulfamoyl-benzothiazol-6-yloxy)-ethyl ester
CID 10744110
Benzoic acid 2-methyl-benzothiazol-6-yl ester
CID 836197
2-[(6-Ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylethanone
CID 796581
L 645151
CID 135214
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
(2-Sulfamoyl-1,3-benzothiazol-6-yl) 2-cyclopentylacetate
CID 13236655
(2-sulfamoyl-1,3-benzothiazol-6-yl) (E)-3-phenylprop-2-enoate
CID 13236656

Frequently Asked Questions

What is the IUPAC name of (2-sulfamoyl-1,3-benzothiazol-6-yl) 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of (2-sulfamoyl-1,3-benzothiazol-6-yl) 2,3,4,5,6-pentafluorobenzoate (CID 10693598) is (2-sulfamoyl-1,3-benzothiazol-6-yl) 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for (2-sulfamoyl-1,3-benzothiazol-6-yl) 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for (2-sulfamoyl-1,3-benzothiazol-6-yl) 2,3,4,5,6-pentafluorobenzoate is NS(=O)(=O)c1nc2ccc(OC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1.
What is the InChIKey of (2-sulfamoyl-1,3-benzothiazol-6-yl) 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is NGOWHFOEQRKCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5F5N2O4S2/c15-8-7(9(16)11(18)12(19)10(8)17)13(22)25-4-1-2-5-6(3-4)26-14(21-5)27(20,23)24/h1-3H,(H2,20,23,24).
What are the key properties of (2-sulfamoyl-1,3-benzothiazol-6-yl) 2,3,4,5,6-pentafluorobenzoate?
(2-sulfamoyl-1,3-benzothiazol-6-yl) 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 424.33 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfamoyl-1,3-benzothiazol-6-yl) 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 10693598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).