2-bromo-2-[5-(4-chlorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]acetic acid

C17H12BrClN2O5S — CID 54020912

IUPAC2-bromo-2-[5-(4-chlorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]acetic acid
SMILESNS(=O)(=O)c1ccc(-c2nc(C(Br)C(=O)O)oc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H12BrClN2O5S/c18-13(17(22)23)16-21-14(9-3-7-12(8-4-9)27(20,24)25)15(26-16)10-1-5-11(19)6-2-10/h1-8,13H,(H,22,23)(H2,20,24,25)
InChIKeyKYVVPKZEHDAPPZ-UHFFFAOYSA-N
MW471.72 g/mol
LogP3.83
Rot. Bonds5

About 2-bromo-2-[5-(4-chlorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]acetic acid

2-bromo-2-[5-(4-chlorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]acetic acid (PubChem CID 54020912) has the molecular formula C17H12BrClN2O5S and a molecular weight of 471.72 g/mol. Its IUPAC name is 2-bromo-2-[5-(4-chlorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-bromo-2-[5-(4-chlorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]acetic acid
PubChem CID54020912
Molecular FormulaC17H12BrClN2O5S
Molecular Weight471.72 g/mol
Exact Mass469.93
IUPAC Name2-bromo-2-[5-(4-chlorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]acetic acid
SMILESNS(=O)(=O)c1ccc(-c2nc(C(Br)C(=O)O)oc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H12BrClN2O5S/c18-13(17(22)23)16-21-14(9-3-7-12(8-4-9)27(20,24)25)15(26-16)10-1-5-11(19)6-2-10/h1-8,13H,(H,22,23)(H2,20,24,25)
InChIKeyKYVVPKZEHDAPPZ-UHFFFAOYSA-N
XLogP3.83
TPSA123.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.72
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-chlorophenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]acetic acid
CID 11949254
4-[2-benzyl-4-(4-chlorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide
CID 18701480
ethyl 2-[4-(4-chlorophenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]acetate
CID 11949253
4-(2-chloro-4-phenyl-1,3-oxazol-5-yl)benzenesulfonamide;2-[[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]oxy]benzoic acid
CID 67771829
4-(2-methoxy-4-phenyl-1,3-oxazol-5-yl)benzenesulfonamide
CID 18701519
4-[2-(hydroxymethyl)-5-phenyl-1,3-oxazol-4-yl]benzenesulfonamide
CID 18701527
methyl 2-[1-[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]propylsulfamoyl]acetate
CID 139808278
[4-(4-chlorophenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl N-hydroxy-N-methylcarbamodithioate
CID 22505336
4-[2-(2-hydroxypropan-2-yl)-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
CID 139808290
4-[5-(3-chlorophenyl)-2-(2-hydroxypropan-2-yl)-1,3-oxazol-4-yl]benzenesulfonamide
CID 139808271
3-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carboxylic acid
CID 52916544
methyl 2-[5-(3-chloro-4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]acetate
CID 11947914

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-[5-(4-chlorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]acetic acid?
The IUPAC name of 2-bromo-2-[5-(4-chlorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]acetic acid (CID 54020912) is 2-bromo-2-[5-(4-chlorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]acetic acid.
What is the SMILES notation for 2-bromo-2-[5-(4-chlorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]acetic acid?
The canonical SMILES for 2-bromo-2-[5-(4-chlorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]acetic acid is NS(=O)(=O)c1ccc(-c2nc(C(Br)C(=O)O)oc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-bromo-2-[5-(4-chlorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]acetic acid?
The InChIKey is KYVVPKZEHDAPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClN2O5S/c18-13(17(22)23)16-21-14(9-3-7-12(8-4-9)27(20,24)25)15(26-16)10-1-5-11(19)6-2-10/h1-8,13H,(H,22,23)(H2,20,24,25).
What are the key properties of 2-bromo-2-[5-(4-chlorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]acetic acid?
2-bromo-2-[5-(4-chlorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]acetic acid has a molecular weight of 471.72 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-[5-(4-chlorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]acetic acid is sourced from PubChem (CID 54020912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).