ethyl 3-fluoro-4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]ethylsulfamoyl]benzoate

C15H18FN3O4S2 — CID 154872418

IUPACethyl 3-fluoro-4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]ethylsulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NCCNc2nc(C)cs2)c(F)c1
InChIInChI=1S/C15H18FN3O4S2/c1-3-23-14(20)11-4-5-13(12(16)8-11)25(21,22)18-7-6-17-15-19-10(2)9-24-15/h4-5,8-9,18H,3,6-7H2,1-2H3,(H,17,19)
InChIKeyUYIMZJNAOMIVAC-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.16
Rot. Bonds8

About ethyl 3-fluoro-4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]ethylsulfamoyl]benzoate

ethyl 3-fluoro-4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]ethylsulfamoyl]benzoate (PubChem CID 154872418) has the molecular formula C15H18FN3O4S2 and a molecular weight of 387.46 g/mol. Its IUPAC name is ethyl 3-fluoro-4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]ethylsulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 3-fluoro-4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]ethylsulfamoyl]benzoate
PubChem CID154872418
Molecular FormulaC15H18FN3O4S2
Molecular Weight387.46 g/mol
Exact Mass387.07
IUPAC Nameethyl 3-fluoro-4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]ethylsulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NCCNc2nc(C)cs2)c(F)c1
InChIInChI=1S/C15H18FN3O4S2/c1-3-23-14(20)11-4-5-13(12(16)8-11)25(21,22)18-7-6-17-15-19-10(2)9-24-15/h4-5,8-9,18H,3,6-7H2,1-2H3,(H,17,19)
InChIKeyUYIMZJNAOMIVAC-UHFFFAOYSA-N
XLogP2.16
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]ethylsulfamoyl]benzoate?
The IUPAC name of ethyl 3-fluoro-4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]ethylsulfamoyl]benzoate (CID 154872418) is ethyl 3-fluoro-4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]ethylsulfamoyl]benzoate.
What is the SMILES notation for ethyl 3-fluoro-4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]ethylsulfamoyl]benzoate?
The canonical SMILES for ethyl 3-fluoro-4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]ethylsulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)NCCNc2nc(C)cs2)c(F)c1.
What is the InChIKey of ethyl 3-fluoro-4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]ethylsulfamoyl]benzoate?
The InChIKey is UYIMZJNAOMIVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O4S2/c1-3-23-14(20)11-4-5-13(12(16)8-11)25(21,22)18-7-6-17-15-19-10(2)9-24-15/h4-5,8-9,18H,3,6-7H2,1-2H3,(H,17,19).
What are the key properties of ethyl 3-fluoro-4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]ethylsulfamoyl]benzoate?
ethyl 3-fluoro-4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]ethylsulfamoyl]benzoate has a molecular weight of 387.46 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]ethylsulfamoyl]benzoate is sourced from PubChem (CID 154872418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).