(2-ethyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-sulfamoylbenzoate

C13H13FN2O4S2 — CID 30764484

IUPAC(2-ethyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-sulfamoylbenzoate
SMILESCCc1nc(COC(=O)c2cc(S(N)(=O)=O)ccc2F)cs1
InChIInChI=1S/C13H13FN2O4S2/c1-2-12-16-8(7-21-12)6-20-13(17)10-5-9(22(15,18)19)3-4-11(10)14/h3-5,7H,2,6H2,1H3,(H2,15,18,19)
InChIKeyGLKSTDOTDRKSFM-UHFFFAOYSA-N
MW344.39 g/mol
LogP1.85
Rot. Bonds5

About (2-ethyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-sulfamoylbenzoate

(2-ethyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-sulfamoylbenzoate (PubChem CID 30764484) has the molecular formula C13H13FN2O4S2 and a molecular weight of 344.39 g/mol. Its IUPAC name is (2-ethyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name(2-ethyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-sulfamoylbenzoate
PubChem CID30764484
Molecular FormulaC13H13FN2O4S2
Molecular Weight344.39 g/mol
Exact Mass344.03
IUPAC Name(2-ethyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-sulfamoylbenzoate
SMILESCCc1nc(COC(=O)c2cc(S(N)(=O)=O)ccc2F)cs1
InChIInChI=1S/C13H13FN2O4S2/c1-2-12-16-8(7-21-12)6-20-13(17)10-5-9(22(15,18)19)3-4-11(10)14/h3-5,7H,2,6H2,1H3,(H2,15,18,19)
InChIKeyGLKSTDOTDRKSFM-UHFFFAOYSA-N
XLogP1.85
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propyl 2-fluoro-5-sulfamoylbenzoate
CID 35544265
(2-phenyl-1,3-thiazol-4-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16512444
tert-butyl 2-fluoro-5-sulfamoylbenzoate
CID 65380016
(2-phenyl-1,3-thiazol-4-yl)methyl 2-methoxy-5-sulfamoylbenzoate
CID 7467913
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 55817809
(3-chloro-4-methylquinolin-2-yl)methyl 2-fluoro-5-sulfamoylbenzoate
CID 9487702
(2-ethyl-1,3-thiazol-4-yl)methyl 2-methoxy-5-nitrobenzoate
CID 35629358
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 31976793
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 46645071
(2-ethyl-1,3-thiazol-4-yl)methyl 4-nitrobenzoate
CID 18165720
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate
CID 16518384
(2-methyl-1,3-thiazol-4-yl)methyl 5-acetamido-2-fluorobenzoate
CID 154775171

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-sulfamoylbenzoate?
The IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-sulfamoylbenzoate (CID 30764484) is (2-ethyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-sulfamoylbenzoate.
What is the SMILES notation for (2-ethyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-sulfamoylbenzoate?
The canonical SMILES for (2-ethyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-sulfamoylbenzoate is CCc1nc(COC(=O)c2cc(S(N)(=O)=O)ccc2F)cs1.
What is the InChIKey of (2-ethyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-sulfamoylbenzoate?
The InChIKey is GLKSTDOTDRKSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4S2/c1-2-12-16-8(7-21-12)6-20-13(17)10-5-9(22(15,18)19)3-4-11(10)14/h3-5,7H,2,6H2,1H3,(H2,15,18,19).
What are the key properties of (2-ethyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-sulfamoylbenzoate?
(2-ethyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-sulfamoylbenzoate has a molecular weight of 344.39 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-sulfamoylbenzoate is sourced from PubChem (CID 30764484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).