5-[ethyl-[2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid

C20H20N2O4S2 — CID 69236674

IUPAC5-[ethyl-[2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid
SMILESCCN(c1csc(-c2ccc(C)cc2)n1)S(=O)(=O)c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C20H20N2O4S2/c1-4-22(18-12-27-19(21-18)15-8-5-13(2)6-9-15)28(25,26)16-10-7-14(3)17(11-16)20(23)24/h5-12H,4H2,1-3H3,(H,23,24)
InChIKeyZZVJNCRIMAVFJV-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.34
Rot. Bonds6

About 5-[ethyl-[2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid

5-[ethyl-[2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid (PubChem CID 69236674) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is 5-[ethyl-[2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[ethyl-[2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid
PubChem CID69236674
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC Name5-[ethyl-[2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid
SMILESCCN(c1csc(-c2ccc(C)cc2)n1)S(=O)(=O)c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C20H20N2O4S2/c1-4-22(18-12-27-19(21-18)15-8-5-13(2)6-9-15)28(25,26)16-10-7-14(3)17(11-16)20(23)24/h5-12H,4H2,1-3H3,(H,23,24)
InChIKeyZZVJNCRIMAVFJV-UHFFFAOYSA-N
XLogP4.34
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-methylbenzoate
CID 69235703
5-[[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid
CID 69236405
methyl 5-[ethyl-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoate
CID 69235124
methyl 5-[ethyl-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoate
CID 69237514
5-[ethyl-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid
CID 69235525
5-[ethyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 43263312
methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-propylsulfamoyl]-2-ethylbenzoate
CID 90812928
5-[(5-chloro-1,3-benzoxazol-2-yl)-ethylsulfamoyl]-2-methylbenzoic acid
CID 69233539
2-chloro-5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]benzoic acid
CID 69232129
5-[ethyl-(5-methyl-2-phenyl-1,3-thiazol-4-yl)sulfamoyl]-2,3-dimethylbenzoic acid
CID 69235589
methyl 5-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2,3-dimethylbenzoate
CID 69236040
4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-thiazole
CID 15354638

Frequently Asked Questions

What is the IUPAC name of 5-[ethyl-[2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 5-[ethyl-[2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid (CID 69236674) is 5-[ethyl-[2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[ethyl-[2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[ethyl-[2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid is CCN(c1csc(-c2ccc(C)cc2)n1)S(=O)(=O)c1ccc(C)c(C(=O)O)c1.
What is the InChIKey of 5-[ethyl-[2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid?
The InChIKey is ZZVJNCRIMAVFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c1-4-22(18-12-27-19(21-18)15-8-5-13(2)6-9-15)28(25,26)16-10-7-14(3)17(11-16)20(23)24/h5-12H,4H2,1-3H3,(H,23,24).
What are the key properties of 5-[ethyl-[2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid?
5-[ethyl-[2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid has a molecular weight of 416.52 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl-[2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 69236674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).