3-[2-[[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

C19H23F3N4O6S3 — CID 167815513

IUPAC3-[2-[[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)NCCSSCCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O4S3.C2HF3O2/c1-9-10(2)20-21(4)17(25)13(9)16-19-11(3)14(28-16)15(24)18-6-8-27-26-7-5-12(22)23;3-2(4,5)1(6)7/h5-8H2,1-4H3,(H,18,24)(H,22,23);(H,6,7)
InChIKeyBVKRICAQLYJHKX-UHFFFAOYSA-N
MW556.61 g/mol
LogP3.05
Rot. Bonds9

About 3-[2-[[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

3-[2-[[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 167815513) has the molecular formula C19H23F3N4O6S3 and a molecular weight of 556.61 g/mol. Its IUPAC name is 3-[2-[[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID167815513
Molecular FormulaC19H23F3N4O6S3
Molecular Weight556.61 g/mol
Exact Mass556.07
IUPAC Name3-[2-[[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)NCCSSCCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O4S3.C2HF3O2/c1-9-10(2)20-21(4)17(25)13(9)16-19-11(3)14(28-16)15(24)18-6-8-27-26-7-5-12(22)23;3-2(4,5)1(6)7/h5-8H2,1-4H3,(H,18,24)(H,22,23);(H,6,7)
InChIKeyBVKRICAQLYJHKX-UHFFFAOYSA-N
XLogP3.05
TPSA151.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.61
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 3-[2-[[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-(3,3-dimethylbutyl)-4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide
CID 34712738
4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide
CID 78864839
N-(3-ethoxypropyl)-4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide
CID 39005134
N-cyclopropyl-4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide
CID 39896132
N-[2-(2,3-dichlorophenyl)ethyl]-4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide
CID 55972219
4-methyl-N-pyrrolidin-3-yl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide
CID 119451532
N-(2,5-dimethylpyrazol-3-yl)-4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide
CID 60573724
4-methyl-N-pyrrolidin-3-yl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119451531
2-cyclopropyl-2-[[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]amino]acetic acid
CID 119213229
N-(4-ethylphenyl)-4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide
CID 39004841
N-[2-(aminomethyl)cyclohexyl]-4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119610624
4-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide
CID 55978271

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (CID 167815513) is 3-[2-[[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)NCCSSCCC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-[[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is BVKRICAQLYJHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S3.C2HF3O2/c1-9-10(2)20-21(4)17(25)13(9)16-19-11(3)14(28-16)15(24)18-6-8-27-26-7-5-12(22)23;3-2(4,5)1(6)7/h5-8H2,1-4H3,(H,18,24)(H,22,23);(H,6,7).
What are the key properties of 3-[2-[[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[2-[[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 556.61 g/mol, XLogP of 3.05, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167815513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).