5-[2-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyliminoethyl]-1-methylsulfanyloctan-4-one

C21H28FN3OS2 — CID 123291540

IUPAC5-[2-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyliminoethyl]-1-methylsulfanyloctan-4-one
SMILESCCCC(C/C(=N\C)c1sc(-c2cncc(F)c2)nc1C)C(=O)CCCSC
InChIInChI=1S/C21H28FN3OS2/c1-5-7-15(19(26)8-6-9-27-4)11-18(23-3)20-14(2)25-21(28-20)16-10-17(22)13-24-12-16/h10,12-13,15H,5-9,11H2,1-4H3/b23-18+
InChIKeyVAXDAFZYDVKHJH-PTGBLXJZSA-N
MW421.61 g/mol
LogP5.59
Rot. Bonds11

About 5-[2-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyliminoethyl]-1-methylsulfanyloctan-4-one

5-[2-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyliminoethyl]-1-methylsulfanyloctan-4-one (PubChem CID 123291540) has the molecular formula C21H28FN3OS2 and a molecular weight of 421.61 g/mol. Its IUPAC name is 5-[2-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyliminoethyl]-1-methylsulfanyloctan-4-one.

Molecular Properties

Compound Name5-[2-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyliminoethyl]-1-methylsulfanyloctan-4-one
PubChem CID123291540
Molecular FormulaC21H28FN3OS2
Molecular Weight421.61 g/mol
Exact Mass421.17
IUPAC Name5-[2-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyliminoethyl]-1-methylsulfanyloctan-4-one
SMILESCCCC(C/C(=N\C)c1sc(-c2cncc(F)c2)nc1C)C(=O)CCCSC
InChIInChI=1S/C21H28FN3OS2/c1-5-7-15(19(26)8-6-9-27-4)11-18(23-3)20-14(2)25-21(28-20)16-10-17(22)13-24-12-16/h10,12-13,15H,5-9,11H2,1-4H3/b23-18+
InChIKeyVAXDAFZYDVKHJH-PTGBLXJZSA-N
XLogP5.59
TPSA55.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyliminoethyl]-1-methylsulfanyloctan-4-one?
The IUPAC name of 5-[2-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyliminoethyl]-1-methylsulfanyloctan-4-one (CID 123291540) is 5-[2-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyliminoethyl]-1-methylsulfanyloctan-4-one.
What is the SMILES notation for 5-[2-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyliminoethyl]-1-methylsulfanyloctan-4-one?
The canonical SMILES for 5-[2-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyliminoethyl]-1-methylsulfanyloctan-4-one is CCCC(C/C(=N\C)c1sc(-c2cncc(F)c2)nc1C)C(=O)CCCSC.
What is the InChIKey of 5-[2-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyliminoethyl]-1-methylsulfanyloctan-4-one?
The InChIKey is VAXDAFZYDVKHJH-PTGBLXJZSA-N. The full InChI is InChI=1S/C21H28FN3OS2/c1-5-7-15(19(26)8-6-9-27-4)11-18(23-3)20-14(2)25-21(28-20)16-10-17(22)13-24-12-16/h10,12-13,15H,5-9,11H2,1-4H3/b23-18+.
What are the key properties of 5-[2-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyliminoethyl]-1-methylsulfanyloctan-4-one?
5-[2-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyliminoethyl]-1-methylsulfanyloctan-4-one has a molecular weight of 421.61 g/mol, XLogP of 5.59, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyliminoethyl]-1-methylsulfanyloctan-4-one is sourced from PubChem (CID 123291540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).