[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate

C22H21ClFN3O5S2 — CID 2389540

IUPAC[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)c1
InChIInChI=1S/C22H21ClFN3O5S2/c1-3-27(4-2)34(30,31)16-9-10-18(23)17(11-16)21(29)32-12-20(28)26-22-25-19(13-33-22)14-5-7-15(24)8-6-14/h5-11,13H,3-4,12H2,1-2H3,(H,25,26,28)
InChIKeyUROQICYJBXOWOI-UHFFFAOYSA-N
MW526.01 g/mol
LogP4.43
Rot. Bonds9

About [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate

[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate (PubChem CID 2389540) has the molecular formula C22H21ClFN3O5S2 and a molecular weight of 526.01 g/mol. Its IUPAC name is [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
PubChem CID2389540
Molecular FormulaC22H21ClFN3O5S2
Molecular Weight526.01 g/mol
Exact Mass525.06
IUPAC Name[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)c1
InChIInChI=1S/C22H21ClFN3O5S2/c1-3-27(4-2)34(30,31)16-9-10-18(23)17(11-16)21(29)32-12-20(28)26-22-25-19(13-33-22)14-5-7-15(24)8-6-14/h5-11,13H,3-4,12H2,1-2H3,(H,25,26,28)
InChIKeyUROQICYJBXOWOI-UHFFFAOYSA-N
XLogP4.43
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.01
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate (CID 2389540) is [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)c1.
What is the InChIKey of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate?
The InChIKey is UROQICYJBXOWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O5S2/c1-3-27(4-2)34(30,31)16-9-10-18(23)17(11-16)21(29)32-12-20(28)26-22-25-19(13-33-22)14-5-7-15(24)8-6-14/h5-11,13H,3-4,12H2,1-2H3,(H,25,26,28).
What are the key properties of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate?
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate has a molecular weight of 526.01 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2389540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).