4-[4-[2-[(4-methylsulfanylphenyl)methyldiazenyl]-1,3-thiazol-4-yl]anilino]-4-oxobutanoic acid

C21H20N4O3S2 — CID 123885283

IUPAC4-[4-[2-[(4-methylsulfanylphenyl)methyldiazenyl]-1,3-thiazol-4-yl]anilino]-4-oxobutanoic acid
SMILESCSc1ccc(C/N=N/c2nc(-c3ccc(NC(=O)CCC(=O)O)cc3)cs2)cc1
InChIInChI=1S/C21H20N4O3S2/c1-29-17-8-2-14(3-9-17)12-22-25-21-24-18(13-30-21)15-4-6-16(7-5-15)23-19(26)10-11-20(27)28/h2-9,13H,10-12H2,1H3,(H,23,26)(H,27,28)/b25-22+
InChIKeyDGFPFRYEVRIBDB-YYDJUVGSSA-N
MW440.55 g/mol
LogP5.62
Rot. Bonds9

About 4-[4-[2-[(4-methylsulfanylphenyl)methyldiazenyl]-1,3-thiazol-4-yl]anilino]-4-oxobutanoic acid

4-[4-[2-[(4-methylsulfanylphenyl)methyldiazenyl]-1,3-thiazol-4-yl]anilino]-4-oxobutanoic acid (PubChem CID 123885283) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 4-[4-[2-[(4-methylsulfanylphenyl)methyldiazenyl]-1,3-thiazol-4-yl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[2-[(4-methylsulfanylphenyl)methyldiazenyl]-1,3-thiazol-4-yl]anilino]-4-oxobutanoic acid
PubChem CID123885283
Molecular FormulaC21H20N4O3S2
Molecular Weight440.55 g/mol
Exact Mass440.10
IUPAC Name4-[4-[2-[(4-methylsulfanylphenyl)methyldiazenyl]-1,3-thiazol-4-yl]anilino]-4-oxobutanoic acid
SMILESCSc1ccc(C/N=N/c2nc(-c3ccc(NC(=O)CCC(=O)O)cc3)cs2)cc1
InChIInChI=1S/C21H20N4O3S2/c1-29-17-8-2-14(3-9-17)12-22-25-21-24-18(13-30-21)15-4-6-16(7-5-15)23-19(26)10-11-20(27)28/h2-9,13H,10-12H2,1H3,(H,23,26)(H,27,28)/b25-22+
InChIKeyDGFPFRYEVRIBDB-YYDJUVGSSA-N
XLogP5.62
TPSA104.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-[4-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 19713290
4-[4-(2-methyl-1,3-oxazol-4-yl)anilino]-4-oxobutanoic acid
CID 60942171
4-[4-[4-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid
CID 18877617
4-oxo-4-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]butanoic acid
CID 19713324
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-oxo-4-phenylbutanamide
CID 8534002
3-(4-methylsulfanylanilino)-3-oxopropanoic acid
CID 62230727
N'-(4-fluorophenyl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanediamide
CID 108762347
2-(4-methylsulfanylphenyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 41126327
4-(4-methylphenyl)-4-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]butanamide
CID 108727454
N'-(4-methylsulfanylphenyl)butanediamide
CID 142651980
methyl 4-(4-methylsulfanylphenyl)-1,3-thiazole-2-carboxylate
CID 116966354
4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid
CID 804919

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(4-methylsulfanylphenyl)methyldiazenyl]-1,3-thiazol-4-yl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[2-[(4-methylsulfanylphenyl)methyldiazenyl]-1,3-thiazol-4-yl]anilino]-4-oxobutanoic acid (CID 123885283) is 4-[4-[2-[(4-methylsulfanylphenyl)methyldiazenyl]-1,3-thiazol-4-yl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[2-[(4-methylsulfanylphenyl)methyldiazenyl]-1,3-thiazol-4-yl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[2-[(4-methylsulfanylphenyl)methyldiazenyl]-1,3-thiazol-4-yl]anilino]-4-oxobutanoic acid is CSc1ccc(C/N=N/c2nc(-c3ccc(NC(=O)CCC(=O)O)cc3)cs2)cc1.
What is the InChIKey of 4-[4-[2-[(4-methylsulfanylphenyl)methyldiazenyl]-1,3-thiazol-4-yl]anilino]-4-oxobutanoic acid?
The InChIKey is DGFPFRYEVRIBDB-YYDJUVGSSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c1-29-17-8-2-14(3-9-17)12-22-25-21-24-18(13-30-21)15-4-6-16(7-5-15)23-19(26)10-11-20(27)28/h2-9,13H,10-12H2,1H3,(H,23,26)(H,27,28)/b25-22+.
What are the key properties of 4-[4-[2-[(4-methylsulfanylphenyl)methyldiazenyl]-1,3-thiazol-4-yl]anilino]-4-oxobutanoic acid?
4-[4-[2-[(4-methylsulfanylphenyl)methyldiazenyl]-1,3-thiazol-4-yl]anilino]-4-oxobutanoic acid has a molecular weight of 440.55 g/mol, XLogP of 5.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(4-methylsulfanylphenyl)methyldiazenyl]-1,3-thiazol-4-yl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 123885283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).