5-[[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid

C24H28N2O4S2 — CID 69236405

IUPAC5-[[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid
SMILESCCc1ccc(S(=O)(=O)N(CC)c2csc(-c3ccc(C(C)(C)C)cc3)n2)cc1C(=O)O
InChIInChI=1S/C24H28N2O4S2/c1-6-16-10-13-19(14-20(16)23(27)28)32(29,30)26(7-2)21-15-31-22(25-21)17-8-11-18(12-9-17)24(3,4)5/h8-15H,6-7H2,1-5H3,(H,27,28)
InChIKeyAMWMDVCTOMOISO-UHFFFAOYSA-N
MW472.63 g/mol
LogP5.58
Rot. Bonds7

About 5-[[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid

5-[[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid (PubChem CID 69236405) has the molecular formula C24H28N2O4S2 and a molecular weight of 472.63 g/mol. Its IUPAC name is 5-[[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid.

Molecular Properties

Compound Name5-[[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid
PubChem CID69236405
Molecular FormulaC24H28N2O4S2
Molecular Weight472.63 g/mol
Exact Mass472.15
IUPAC Name5-[[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid
SMILESCCc1ccc(S(=O)(=O)N(CC)c2csc(-c3ccc(C(C)(C)C)cc3)n2)cc1C(=O)O
InChIInChI=1S/C24H28N2O4S2/c1-6-16-10-13-19(14-20(16)23(27)28)32(29,30)26(7-2)21-15-31-22(25-21)17-8-11-18(12-9-17)24(3,4)5/h8-15H,6-7H2,1-5H3,(H,27,28)
InChIKeyAMWMDVCTOMOISO-UHFFFAOYSA-N
XLogP5.58
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid?
The IUPAC name of 5-[[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid (CID 69236405) is 5-[[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid.
What is the SMILES notation for 5-[[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid?
The canonical SMILES for 5-[[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid is CCc1ccc(S(=O)(=O)N(CC)c2csc(-c3ccc(C(C)(C)C)cc3)n2)cc1C(=O)O.
What is the InChIKey of 5-[[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid?
The InChIKey is AMWMDVCTOMOISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S2/c1-6-16-10-13-19(14-20(16)23(27)28)32(29,30)26(7-2)21-15-31-22(25-21)17-8-11-18(12-9-17)24(3,4)5/h8-15H,6-7H2,1-5H3,(H,27,28).
What are the key properties of 5-[[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid?
5-[[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid has a molecular weight of 472.63 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid is sourced from PubChem (CID 69236405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).