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

C21H21FN2O4S2 — CID 2386613

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2csc(-c3ccccc3)n2)ccc1F
InChIInChI=1S/C21H21FN2O4S2/c1-3-24(4-2)30(26,27)19-12-16(10-11-18(19)22)21(25)28-13-17-14-29-20(23-17)15-8-6-5-7-9-15/h5-12,14H,3-4,13H2,1-2H3
InChIKeyOHTUBKLQIJDHBY-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.34
Rot. Bonds8

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

(2-phenyl-1,3-thiazol-4-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate (PubChem CID 2386613) 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 3-(diethylsulfamoyl)-4-fluorobenzoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
PubChem CID2386613
Molecular FormulaC21H21FN2O4S2
Molecular Weight448.54 g/mol
Exact Mass448.09
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2csc(-c3ccccc3)n2)ccc1F
InChIInChI=1S/C21H21FN2O4S2/c1-3-24(4-2)30(26,27)19-12-16(10-11-18(19)22)21(25)28-13-17-14-29-20(23-17)15-8-6-5-7-9-15/h5-12,14H,3-4,13H2,1-2H3
InChIKeyOHTUBKLQIJDHBY-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

1,3-Benzothiazol-2-ylmethyl 3-morpholin-4-ylsulfonylbenzoate
CID 2364925
(2-Phenyl-1,3-thiazol-4-yl)methyl 3-(methylsulfamoyl)benzoate
CID 2386763
(2-Methyl-1,3-thiazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2529544
methyl 4-(N-(2-(2-(4-fluorophenyl)thiazol-4-yl)ethyl)sulfamoyl)benzoate
CID 71796463
(2-Phenyl-1,3-thiazol-4-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 4579077
(2-Phenyl-1,3-thiazol-4-yl)methyl benzoate
CID 2386621
(2-Phenyl-1,3-thiazol-4-yl)methyl 4-morpholin-4-ylsulfonylbenzoate
CID 2111702
1,3-Benzothiazol-2-ylmethyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2125738
1,3-Benzothiazol-2-ylmethyl 3-(diethylsulfamoyl)benzoate
CID 2361462
1,3-Benzothiazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2364927
(2-Methyl-1,3-thiazol-4-yl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2440566
1,3-Benzothiazol-2-ylmethyl 4-(dipropylsulfamoyl)benzoate
CID 4187603

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate (CID 2386613) is (2-phenyl-1,3-thiazol-4-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2csc(-c3ccccc3)n2)ccc1F.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate?
The InChIKey is OHTUBKLQIJDHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4S2/c1-3-24(4-2)30(26,27)19-12-16(10-11-18(19)22)21(25)28-13-17-14-29-20(23-17)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 3-(diethylsulfamoyl)-4-fluorobenzoate?
(2-phenyl-1,3-thiazol-4-yl)methyl 3-(diethylsulfamoyl)-4-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 3-(diethylsulfamoyl)-4-fluorobenzoate is sourced from PubChem (CID 2386613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).