[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate

C21H21FN2O6S2 — CID 31976793

IUPAC[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESCOc1cccc(-c2nc(COC(=O)c3cc(S(=O)(=O)N(C)C)ccc3F)cs2)c1OC
InChIInChI=1S/C21H21FN2O6S2/c1-24(2)32(26,27)14-8-9-17(22)16(10-14)21(25)30-11-13-12-31-20(23-13)15-6-5-7-18(28-3)19(15)29-4/h5-10,12H,11H2,1-4H3
InChIKeyCNKJZWBAUYMNSK-UHFFFAOYSA-N
MW480.54 g/mol
LogP3.57
Rot. Bonds8

About [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate

[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate (PubChem CID 31976793) has the molecular formula C21H21FN2O6S2 and a molecular weight of 480.54 g/mol. Its IUPAC name is [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
PubChem CID31976793
Molecular FormulaC21H21FN2O6S2
Molecular Weight480.54 g/mol
Exact Mass480.08
IUPAC Name[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESCOc1cccc(-c2nc(COC(=O)c3cc(S(=O)(=O)N(C)C)ccc3F)cs2)c1OC
InChIInChI=1S/C21H21FN2O6S2/c1-24(2)32(26,27)14-8-9-17(22)16(10-14)21(25)30-11-13-12-31-20(23-13)15-6-5-7-18(28-3)19(15)29-4/h5-10,12H,11H2,1-4H3
InChIKeyCNKJZWBAUYMNSK-UHFFFAOYSA-N
XLogP3.57
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 46645071
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-chlorobenzoate
CID 7775955
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 31273220
(2-phenyl-1,3-thiazol-4-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16512444
[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
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 4-carbamoylbenzoate
CID 30799981
2-(2,3-dimethoxyphenyl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1,3-thiazole-4-carboxamide
CID 24672068
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-formylbenzoate
CID 7670150
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl quinoline-2-carboxylate
CID 7813128
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate
CID 7229069

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate (CID 31976793) is [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate is COc1cccc(-c2nc(COC(=O)c3cc(S(=O)(=O)N(C)C)ccc3F)cs2)c1OC.
What is the InChIKey of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is CNKJZWBAUYMNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O6S2/c1-24(2)32(26,27)14-8-9-17(22)16(10-14)21(25)30-11-13-12-31-20(23-13)15-6-5-7-18(28-3)19(15)29-4/h5-10,12H,11H2,1-4H3.
What are the key properties of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate?
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 480.54 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 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 5-(dimethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 31976793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).