(2-phenyl-1,3-thiazol-4-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate

C21H21FN2O4S2 — CID 16512444

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCc2csc(-c3ccccc3)n2)c1
InChIInChI=1S/C21H21FN2O4S2/c1-3-24(4-2)30(26,27)17-10-11-19(22)18(12-17)21(25)28-13-16-14-29-20(23-16)15-8-6-5-7-9-15/h5-12,14H,3-4,13H2,1-2H3
InChIKeyAFJVORRNLSOZGA-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.34
Rot. Bonds8

About (2-phenyl-1,3-thiazol-4-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate

(2-phenyl-1,3-thiazol-4-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate (PubChem CID 16512444) has the molecular formula C21H21FN2O4S2 and a molecular weight of 448.54 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
PubChem CID16512444
Molecular FormulaC21H21FN2O4S2
Molecular Weight448.54 g/mol
Exact Mass448.09
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCc2csc(-c3ccccc3)n2)c1
InChIInChI=1S/C21H21FN2O4S2/c1-3-24(4-2)30(26,27)17-10-11-19(22)18(12-17)21(25)28-13-16-14-29-20(23-16)15-8-6-5-7-9-15/h5-12,14H,3-4,13H2,1-2H3
InChIKeyAFJVORRNLSOZGA-UHFFFAOYSA-N
XLogP4.34
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-phenyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 16530468
pyridin-2-ylmethyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 25311392
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16610957
(2-phenyl-1,3-thiazol-4-yl)methyl 2-methoxy-5-sulfamoylbenzoate
CID 7467913
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 31273220
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 31976793
(4-methoxyphenyl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16578035
(2-phenyl-1,3-thiazol-4-yl)methyl 3,4-difluorobenzoate
CID 30305825
(2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate
CID 25048641
(2-ethyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-sulfamoylbenzoate
CID 30764484
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16580286
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 55817809

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate (CID 16512444) is (2-phenyl-1,3-thiazol-4-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate is CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCc2csc(-c3ccccc3)n2)c1.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is AFJVORRNLSOZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4S2/c1-3-24(4-2)30(26,27)17-10-11-19(22)18(12-17)21(25)28-13-16-14-29-20(23-16)15-8-6-5-7-9-15/h5-12,14H,3-4,13H2,1-2H3.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate?
(2-phenyl-1,3-thiazol-4-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 448.54 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 16512444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).