5-[ethyl-(5-methyl-2-phenyl-1,3-thiazol-4-yl)sulfamoyl]-2,3-dimethylbenzoic acid

C21H22N2O4S2 — CID 69235589

IUPAC5-[ethyl-(5-methyl-2-phenyl-1,3-thiazol-4-yl)sulfamoyl]-2,3-dimethylbenzoic acid
SMILESCCN(c1nc(-c2ccccc2)sc1C)S(=O)(=O)c1cc(C)c(C)c(C(=O)O)c1
InChIInChI=1S/C21H22N2O4S2/c1-5-23(19-15(4)28-20(22-19)16-9-7-6-8-10-16)29(26,27)17-11-13(2)14(3)18(12-17)21(24)25/h6-12H,5H2,1-4H3,(H,24,25)
InChIKeyOUNDZQCNIOTKMD-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.65
Rot. Bonds6

About 5-[ethyl-(5-methyl-2-phenyl-1,3-thiazol-4-yl)sulfamoyl]-2,3-dimethylbenzoic acid

5-[ethyl-(5-methyl-2-phenyl-1,3-thiazol-4-yl)sulfamoyl]-2,3-dimethylbenzoic acid (PubChem CID 69235589) has the molecular formula C21H22N2O4S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 5-[ethyl-(5-methyl-2-phenyl-1,3-thiazol-4-yl)sulfamoyl]-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[ethyl-(5-methyl-2-phenyl-1,3-thiazol-4-yl)sulfamoyl]-2,3-dimethylbenzoic acid
PubChem CID69235589
Molecular FormulaC21H22N2O4S2
Molecular Weight430.55 g/mol
Exact Mass430.10
IUPAC Name5-[ethyl-(5-methyl-2-phenyl-1,3-thiazol-4-yl)sulfamoyl]-2,3-dimethylbenzoic acid
SMILESCCN(c1nc(-c2ccccc2)sc1C)S(=O)(=O)c1cc(C)c(C)c(C(=O)O)c1
InChIInChI=1S/C21H22N2O4S2/c1-5-23(19-15(4)28-20(22-19)16-9-7-6-8-10-16)29(26,27)17-11-13(2)14(3)18(12-17)21(24)25/h6-12H,5H2,1-4H3,(H,24,25)
InChIKeyOUNDZQCNIOTKMD-UHFFFAOYSA-N
XLogP4.65
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[ethyl-(5-methyl-2-phenyl-1,3-thiazol-4-yl)sulfamoyl]-2,3-dimethylbenzoic acid with MolForge

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Related Compounds

methyl 5-[ethyl-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate
CID 69234072
5-[ethyl-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid
CID 69235525
2-chloro-5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]benzoic acid
CID 69232129
5-[ethyl-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]sulfamoyl]-2,3-dimethylbenzoic acid
CID 87746324
2-chloro-5-[[2-(3-chloro-2-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-ethylsulfamoyl]benzoic acid
CID 91362812
5-[ethyl-(4-pyridin-4-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoic acid
CID 69236155
5-[ethyl-(4-pyridin-3-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoic acid
CID 69236581
5-[ethyl-[2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid
CID 69236674
5-[ethyl-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfamoyl]-2,3-dimethylbenzoic acid
CID 69236555
5-[[4-[(2,3-difluorophenyl)methoxy]phenyl]-ethylsulfamoyl]-2,3-dimethylbenzoic acid
CID 69236804
5-[ethyl-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]sulfamoyl]-2,3-dimethylbenzoic acid
CID 87744634
5-methyl-2-phenyl-N-propyl-1,3-thiazole-4-carboxamide
CID 110647228

Frequently Asked Questions

What is the IUPAC name of 5-[ethyl-(5-methyl-2-phenyl-1,3-thiazol-4-yl)sulfamoyl]-2,3-dimethylbenzoic acid?
The IUPAC name of 5-[ethyl-(5-methyl-2-phenyl-1,3-thiazol-4-yl)sulfamoyl]-2,3-dimethylbenzoic acid (CID 69235589) is 5-[ethyl-(5-methyl-2-phenyl-1,3-thiazol-4-yl)sulfamoyl]-2,3-dimethylbenzoic acid.
What is the SMILES notation for 5-[ethyl-(5-methyl-2-phenyl-1,3-thiazol-4-yl)sulfamoyl]-2,3-dimethylbenzoic acid?
The canonical SMILES for 5-[ethyl-(5-methyl-2-phenyl-1,3-thiazol-4-yl)sulfamoyl]-2,3-dimethylbenzoic acid is CCN(c1nc(-c2ccccc2)sc1C)S(=O)(=O)c1cc(C)c(C)c(C(=O)O)c1.
What is the InChIKey of 5-[ethyl-(5-methyl-2-phenyl-1,3-thiazol-4-yl)sulfamoyl]-2,3-dimethylbenzoic acid?
The InChIKey is OUNDZQCNIOTKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S2/c1-5-23(19-15(4)28-20(22-19)16-9-7-6-8-10-16)29(26,27)17-11-13(2)14(3)18(12-17)21(24)25/h6-12H,5H2,1-4H3,(H,24,25).
What are the key properties of 5-[ethyl-(5-methyl-2-phenyl-1,3-thiazol-4-yl)sulfamoyl]-2,3-dimethylbenzoic acid?
5-[ethyl-(5-methyl-2-phenyl-1,3-thiazol-4-yl)sulfamoyl]-2,3-dimethylbenzoic acid has a molecular weight of 430.55 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl-(5-methyl-2-phenyl-1,3-thiazol-4-yl)sulfamoyl]-2,3-dimethylbenzoic acid is sourced from PubChem (CID 69235589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).