4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;2-ethyl-5-(methylsulfamoyl)benzoic acid

C22H23F3N2O4S2 — CID 143163093

IUPAC4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;2-ethyl-5-(methylsulfamoyl)benzoic acid
SMILESCCc1ccc(S(=O)(=O)NC)cc1C(=O)O.Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C
InChIInChI=1S/C12H10F3NS.C10H13NO4S/c1-7-8(2)17-11(16-7)9-3-5-10(6-4-9)12(13,14)15;1-3-7-4-5-8(16(14,15)11-2)6-9(7)10(12)13/h3-6H,1-2H3;4-6,11H,3H2,1-2H3,(H,12,13)
InChIKeyZMRNFLWNMVKIIR-UHFFFAOYSA-N
MW500.56 g/mol
LogP5.30
Rot. Bonds5

About 4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;2-ethyl-5-(methylsulfamoyl)benzoic acid

4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;2-ethyl-5-(methylsulfamoyl)benzoic acid (PubChem CID 143163093) has the molecular formula C22H23F3N2O4S2 and a molecular weight of 500.56 g/mol. Its IUPAC name is 4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;2-ethyl-5-(methylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;2-ethyl-5-(methylsulfamoyl)benzoic acid
PubChem CID143163093
Molecular FormulaC22H23F3N2O4S2
Molecular Weight500.56 g/mol
Exact Mass500.11
IUPAC Name4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;2-ethyl-5-(methylsulfamoyl)benzoic acid
SMILESCCc1ccc(S(=O)(=O)NC)cc1C(=O)O.Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C
InChIInChI=1S/C12H10F3NS.C10H13NO4S/c1-7-8(2)17-11(16-7)9-3-5-10(6-4-9)12(13,14)15;1-3-7-4-5-8(16(14,15)11-2)6-9(7)10(12)13/h3-6H,1-2H3;4-6,11H,3H2,1-2H3,(H,12,13)
InChIKeyZMRNFLWNMVKIIR-UHFFFAOYSA-N
XLogP5.30
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.56
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]benzoic acid
CID 69232129
ethane;5-(methylsulfamoyl)-2-[4-(trifluoromethyl)anilino]benzoic acid
CID 177315572
5-[[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid
CID 69236405
5-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfamoyl]-2-fluorobenzoic acid
CID 60675390
N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 46542533
2-ethyl-5-[(4-methylthiadiazol-5-yl)methylsulfamoyl]benzoic acid
CID 146128626
2-ethyl-5-[ethyl-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]sulfamoyl]benzoic acid
CID 87746321
4-(1-ethoxyethenyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 142066192
5-(methylsulfamoyl)-2-[3-(trifluoromethyl)phenoxy]benzoic acid
CID 155342907
5-[ethyl-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid
CID 69235525
5-chlorosulfonyl-2-ethylbenzoic acid
CID 55280877
N,4-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboximidate
CID 59280725

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;2-ethyl-5-(methylsulfamoyl)benzoic acid?
The IUPAC name of 4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;2-ethyl-5-(methylsulfamoyl)benzoic acid (CID 143163093) is 4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;2-ethyl-5-(methylsulfamoyl)benzoic acid.
What is the SMILES notation for 4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;2-ethyl-5-(methylsulfamoyl)benzoic acid?
The canonical SMILES for 4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;2-ethyl-5-(methylsulfamoyl)benzoic acid is CCc1ccc(S(=O)(=O)NC)cc1C(=O)O.Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C.
What is the InChIKey of 4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;2-ethyl-5-(methylsulfamoyl)benzoic acid?
The InChIKey is ZMRNFLWNMVKIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NS.C10H13NO4S/c1-7-8(2)17-11(16-7)9-3-5-10(6-4-9)12(13,14)15;1-3-7-4-5-8(16(14,15)11-2)6-9(7)10(12)13/h3-6H,1-2H3;4-6,11H,3H2,1-2H3,(H,12,13).
What are the key properties of 4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;2-ethyl-5-(methylsulfamoyl)benzoic acid?
4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;2-ethyl-5-(methylsulfamoyl)benzoic acid has a molecular weight of 500.56 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;2-ethyl-5-(methylsulfamoyl)benzoic acid is sourced from PubChem (CID 143163093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).