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

C16H15FN4O4S2 — CID 55817809

IUPAC[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)OCc2csc(-c3cnn(C)c3)n2)c1
InChIInChI=1S/C16H15FN4O4S2/c1-18-27(23,24)12-3-4-14(17)13(5-12)16(22)25-8-11-9-26-15(20-11)10-6-19-21(2)7-10/h3-7,9,18H,8H2,1-2H3
InChIKeyDZXMPZUBLDDHDC-UHFFFAOYSA-N
MW410.45 g/mol
LogP1.95
Rot. Bonds6

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

[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate (PubChem CID 55817809) has the molecular formula C16H15FN4O4S2 and a molecular weight of 410.45 g/mol. Its IUPAC name is [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate
PubChem CID55817809
Molecular FormulaC16H15FN4O4S2
Molecular Weight410.45 g/mol
Exact Mass410.05
IUPAC Name[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)OCc2csc(-c3cnn(C)c3)n2)c1
InChIInChI=1S/C16H15FN4O4S2/c1-18-27(23,24)12-3-4-14(17)13(5-12)16(22)25-8-11-9-26-15(20-11)10-6-19-21(2)7-10/h3-7,9,18H,8H2,1-2H3
InChIKeyDZXMPZUBLDDHDC-UHFFFAOYSA-N
XLogP1.95
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 51.95
H-Bond Donors ≤ 51
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-phenyl-1,3-thiazol-4-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16512444
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 30272893
(2-phenyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 16530468
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 55817897
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 55818214
(4-chlorophenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18125487
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18286547
(2-ethyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-sulfamoylbenzoate
CID 30764484
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 55817839
(2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate
CID 25048641
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18125497

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate?
The IUPAC name of [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate (CID 55817809) is [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1ccc(F)c(C(=O)OCc2csc(-c3cnn(C)c3)n2)c1.
What is the InChIKey of [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate?
The InChIKey is DZXMPZUBLDDHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O4S2/c1-18-27(23,24)12-3-4-14(17)13(5-12)16(22)25-8-11-9-26-15(20-11)10-6-19-21(2)7-10/h3-7,9,18H,8H2,1-2H3.
What are the key properties of [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate?
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate has a molecular weight of 410.45 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate is sourced from PubChem (CID 55817809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).