[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate

C20H19FN2O6S2 — CID 46645071

IUPAC[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)OCc2csc(-c3cccc(OC)c3OC)n2)c1
InChIInChI=1S/C20H19FN2O6S2/c1-22-31(25,26)13-7-8-16(21)15(9-13)20(24)29-10-12-11-30-19(23-12)14-5-4-6-17(27-2)18(14)28-3/h4-9,11,22H,10H2,1-3H3
InChIKeyCUMIBVQHGBSVKF-UHFFFAOYSA-N
MW466.51 g/mol
LogP3.23
Rot. Bonds8

About [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate

[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate (PubChem CID 46645071) has the molecular formula C20H19FN2O6S2 and a molecular weight of 466.51 g/mol. Its IUPAC name is [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate
PubChem CID46645071
Molecular FormulaC20H19FN2O6S2
Molecular Weight466.51 g/mol
Exact Mass466.07
IUPAC Name[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)OCc2csc(-c3cccc(OC)c3OC)n2)c1
InChIInChI=1S/C20H19FN2O6S2/c1-22-31(25,26)13-7-8-16(21)15(9-13)20(24)29-10-12-11-30-19(23-12)14-5-4-6-17(27-2)18(14)28-3/h4-9,11,22H,10H2,1-3H3
InChIKeyCUMIBVQHGBSVKF-UHFFFAOYSA-N
XLogP3.23
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 31976793
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 55817809
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-chlorobenzoate
CID 7775955
4-O-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089254
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-hydroxy-5-methoxybenzoate
CID 16542545
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 8765688
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-carbamoylbenzoate
CID 30799981
(5-chloro-2-methoxyphenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18125528
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605080
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-formylbenzoate
CID 7670150
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate
CID 7229069
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl quinoline-2-carboxylate
CID 7813128

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate?
The IUPAC name of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate (CID 46645071) is [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1ccc(F)c(C(=O)OCc2csc(-c3cccc(OC)c3OC)n2)c1.
What is the InChIKey of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate?
The InChIKey is CUMIBVQHGBSVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O6S2/c1-22-31(25,26)13-7-8-16(21)15(9-13)20(24)29-10-12-11-30-19(23-12)14-5-4-6-17(27-2)18(14)28-3/h4-9,11,22H,10H2,1-3H3.
What are the key properties of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate?
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate has a molecular weight of 466.51 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate is sourced from PubChem (CID 46645071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).