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

C17H18F3N3O5S3 — CID 166424927

IUPAC3-[2-[[2-(6-methyl-2-pyridinyl)-1,3-thiazole-4-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cccc(-c2nc(C(=O)NCCSSCCC(=O)O)cs2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17N3O3S3.C2HF3O2/c1-10-3-2-4-11(17-10)15-18-12(9-22-15)14(21)16-6-8-24-23-7-5-13(19)20;3-2(4,5)1(6)7/h2-4,9H,5-8H2,1H3,(H,16,21)(H,19,20);(H,6,7)
InChIKeyOLAYYRPFTZGTCY-UHFFFAOYSA-N
MW497.54 g/mol
LogP3.73
Rot. Bonds9

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

3-[2-[[2-(6-methyl-2-pyridinyl)-1,3-thiazole-4-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 166424927) has the molecular formula C17H18F3N3O5S3 and a molecular weight of 497.54 g/mol. Its IUPAC name is 3-[2-[[2-(6-methyl-2-pyridinyl)-1,3-thiazole-4-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[[2-(6-methyl-2-pyridinyl)-1,3-thiazole-4-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID166424927
Molecular FormulaC17H18F3N3O5S3
Molecular Weight497.54 g/mol
Exact Mass497.04
IUPAC Name3-[2-[[2-(6-methyl-2-pyridinyl)-1,3-thiazole-4-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cccc(-c2nc(C(=O)NCCSSCCC(=O)O)cs2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17N3O3S3.C2HF3O2/c1-10-3-2-4-11(17-10)15-18-12(9-22-15)14(21)16-6-8-24-23-7-5-13(19)20;3-2(4,5)1(6)7/h2-4,9H,5-8H2,1H3,(H,16,21)(H,19,20);(H,6,7)
InChIKeyOLAYYRPFTZGTCY-UHFFFAOYSA-N
XLogP3.73
TPSA129.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(6-methyl-2-pyridinyl)-1,3-thiazole-4-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[[2-(6-methyl-2-pyridinyl)-1,3-thiazole-4-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (CID 166424927) is 3-[2-[[2-(6-methyl-2-pyridinyl)-1,3-thiazole-4-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[[2-(6-methyl-2-pyridinyl)-1,3-thiazole-4-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[[2-(6-methyl-2-pyridinyl)-1,3-thiazole-4-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is Cc1cccc(-c2nc(C(=O)NCCSSCCC(=O)O)cs2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-[[2-(6-methyl-2-pyridinyl)-1,3-thiazole-4-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is OLAYYRPFTZGTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S3.C2HF3O2/c1-10-3-2-4-11(17-10)15-18-12(9-22-15)14(21)16-6-8-24-23-7-5-13(19)20;3-2(4,5)1(6)7/h2-4,9H,5-8H2,1H3,(H,16,21)(H,19,20);(H,6,7).
What are the key properties of 3-[2-[[2-(6-methyl-2-pyridinyl)-1,3-thiazole-4-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[2-[[2-(6-methyl-2-pyridinyl)-1,3-thiazole-4-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 497.54 g/mol, XLogP of 3.73, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(6-methyl-2-pyridinyl)-1,3-thiazole-4-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166424927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).