methyl 4-fluoro-3-[(4-phenyl-1,3-thiazol-2-yl)sulfamoyl]benzoate

C17H13FN2O4S2 — CID 95038335

IUPACmethyl 4-fluoro-3-[(4-phenyl-1,3-thiazol-2-yl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(F)c(S(=O)(=O)Nc2nc(-c3ccccc3)cs2)c1
InChIInChI=1S/C17H13FN2O4S2/c1-24-16(21)12-7-8-13(18)15(9-12)26(22,23)20-17-19-14(10-25-17)11-5-3-2-4-6-11/h2-10H,1H3,(H,19,20)
InChIKeyBKQAQDBJLPNCDR-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.54
Rot. Bonds5

About methyl 4-fluoro-3-[(4-phenyl-1,3-thiazol-2-yl)sulfamoyl]benzoate

methyl 4-fluoro-3-[(4-phenyl-1,3-thiazol-2-yl)sulfamoyl]benzoate (PubChem CID 95038335) has the molecular formula C17H13FN2O4S2 and a molecular weight of 392.43 g/mol. Its IUPAC name is methyl 4-fluoro-3-[(4-phenyl-1,3-thiazol-2-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[(4-phenyl-1,3-thiazol-2-yl)sulfamoyl]benzoate
PubChem CID95038335
Molecular FormulaC17H13FN2O4S2
Molecular Weight392.43 g/mol
Exact Mass392.03
IUPAC Namemethyl 4-fluoro-3-[(4-phenyl-1,3-thiazol-2-yl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(F)c(S(=O)(=O)Nc2nc(-c3ccccc3)cs2)c1
InChIInChI=1S/C17H13FN2O4S2/c1-24-16(21)12-7-8-13(18)15(9-12)26(22,23)20-17-19-14(10-25-17)11-5-3-2-4-6-11/h2-10H,1H3,(H,19,20)
InChIKeyBKQAQDBJLPNCDR-UHFFFAOYSA-N
XLogP3.54
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_F(1)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoate
CID 154749823
methyl 4-fluoro-3-[2-hydroxy-3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoate
CID 168579224
3,4-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide;ethane
CID 90842938
2-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 7941095
4-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 10222134
methyl 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 84565441
4-methoxy-3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)sulfamoyl]benzoic acid
CID 4965787
2-[[4-[2-[(2-carboxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]sulfamoyl]benzoic acid
CID 3328320
2,5-dichloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 71396289
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 25024188
4-amino-2-chloro-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 10761363
tert-butyl 3-fluoro-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate
CID 168577943

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[(4-phenyl-1,3-thiazol-2-yl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-fluoro-3-[(4-phenyl-1,3-thiazol-2-yl)sulfamoyl]benzoate (CID 95038335) is methyl 4-fluoro-3-[(4-phenyl-1,3-thiazol-2-yl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[(4-phenyl-1,3-thiazol-2-yl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[(4-phenyl-1,3-thiazol-2-yl)sulfamoyl]benzoate is COC(=O)c1ccc(F)c(S(=O)(=O)Nc2nc(-c3ccccc3)cs2)c1.
What is the InChIKey of methyl 4-fluoro-3-[(4-phenyl-1,3-thiazol-2-yl)sulfamoyl]benzoate?
The InChIKey is BKQAQDBJLPNCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O4S2/c1-24-16(21)12-7-8-13(18)15(9-12)26(22,23)20-17-19-14(10-25-17)11-5-3-2-4-6-11/h2-10H,1H3,(H,19,20).
What are the key properties of methyl 4-fluoro-3-[(4-phenyl-1,3-thiazol-2-yl)sulfamoyl]benzoate?
methyl 4-fluoro-3-[(4-phenyl-1,3-thiazol-2-yl)sulfamoyl]benzoate has a molecular weight of 392.43 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[(4-phenyl-1,3-thiazol-2-yl)sulfamoyl]benzoate is sourced from PubChem (CID 95038335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).