1-[(1E,3E)-4-ethylsulfanyl-2-(1,1,2,2,2-pentafluoroethyl)buta-1,3-dienyl]imino-3-[5-methyl-2-(methylamino)-3-pyridinyl]propan-2-one

C18H20F5N3OS — CID 160888347

IUPAC1-[(1E,3E)-4-ethylsulfanyl-2-(1,1,2,2,2-pentafluoroethyl)buta-1,3-dienyl]imino-3-[5-methyl-2-(methylamino)-3-pyridinyl]propan-2-one
SMILESCCS/C=C/C(=C\N=C\C(=O)Cc1cc(C)cnc1NC)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H20F5N3OS/c1-4-28-6-5-14(17(19,20)18(21,22)23)10-25-11-15(27)8-13-7-12(2)9-26-16(13)24-3/h5-7,9-11H,4,8H2,1-3H3,(H,24,26)/b6-5+,14-10+,25-11+
InChIKeySNXYOHNBJQJXIK-QQZBLFLRSA-N
MW421.44 g/mol
LogP4.96
Rot. Bonds9

About 1-[(1E,3E)-4-ethylsulfanyl-2-(1,1,2,2,2-pentafluoroethyl)buta-1,3-dienyl]imino-3-[5-methyl-2-(methylamino)-3-pyridinyl]propan-2-one

1-[(1E,3E)-4-ethylsulfanyl-2-(1,1,2,2,2-pentafluoroethyl)buta-1,3-dienyl]imino-3-[5-methyl-2-(methylamino)-3-pyridinyl]propan-2-one (PubChem CID 160888347) has the molecular formula C18H20F5N3OS and a molecular weight of 421.44 g/mol. Its IUPAC name is 1-[(1E,3E)-4-ethylsulfanyl-2-(1,1,2,2,2-pentafluoroethyl)buta-1,3-dienyl]imino-3-[5-methyl-2-(methylamino)-3-pyridinyl]propan-2-one.

Molecular Properties

Compound Name1-[(1E,3E)-4-ethylsulfanyl-2-(1,1,2,2,2-pentafluoroethyl)buta-1,3-dienyl]imino-3-[5-methyl-2-(methylamino)-3-pyridinyl]propan-2-one
PubChem CID160888347
Molecular FormulaC18H20F5N3OS
Molecular Weight421.44 g/mol
Exact Mass421.12
IUPAC Name1-[(1E,3E)-4-ethylsulfanyl-2-(1,1,2,2,2-pentafluoroethyl)buta-1,3-dienyl]imino-3-[5-methyl-2-(methylamino)-3-pyridinyl]propan-2-one
SMILESCCS/C=C/C(=C\N=C\C(=O)Cc1cc(C)cnc1NC)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H20F5N3OS/c1-4-28-6-5-14(17(19,20)18(21,22)23)10-25-11-15(27)8-13-7-12(2)9-26-16(13)24-3/h5-7,9-11H,4,8H2,1-3H3,(H,24,26)/b6-5+,14-10+,25-11+
InChIKeySNXYOHNBJQJXIK-QQZBLFLRSA-N
XLogP4.96
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3E)-4-ethylsulfanyl-2-(1,1,2,2,2-pentafluoroethyl)buta-1,3-dienyl]imino-3-[5-methyl-2-(methylamino)-3-pyridinyl]propan-2-one?
The IUPAC name of 1-[(1E,3E)-4-ethylsulfanyl-2-(1,1,2,2,2-pentafluoroethyl)buta-1,3-dienyl]imino-3-[5-methyl-2-(methylamino)-3-pyridinyl]propan-2-one (CID 160888347) is 1-[(1E,3E)-4-ethylsulfanyl-2-(1,1,2,2,2-pentafluoroethyl)buta-1,3-dienyl]imino-3-[5-methyl-2-(methylamino)-3-pyridinyl]propan-2-one.
What is the SMILES notation for 1-[(1E,3E)-4-ethylsulfanyl-2-(1,1,2,2,2-pentafluoroethyl)buta-1,3-dienyl]imino-3-[5-methyl-2-(methylamino)-3-pyridinyl]propan-2-one?
The canonical SMILES for 1-[(1E,3E)-4-ethylsulfanyl-2-(1,1,2,2,2-pentafluoroethyl)buta-1,3-dienyl]imino-3-[5-methyl-2-(methylamino)-3-pyridinyl]propan-2-one is CCS/C=C/C(=C\N=C\C(=O)Cc1cc(C)cnc1NC)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[(1E,3E)-4-ethylsulfanyl-2-(1,1,2,2,2-pentafluoroethyl)buta-1,3-dienyl]imino-3-[5-methyl-2-(methylamino)-3-pyridinyl]propan-2-one?
The InChIKey is SNXYOHNBJQJXIK-QQZBLFLRSA-N. The full InChI is InChI=1S/C18H20F5N3OS/c1-4-28-6-5-14(17(19,20)18(21,22)23)10-25-11-15(27)8-13-7-12(2)9-26-16(13)24-3/h5-7,9-11H,4,8H2,1-3H3,(H,24,26)/b6-5+,14-10+,25-11+.
What are the key properties of 1-[(1E,3E)-4-ethylsulfanyl-2-(1,1,2,2,2-pentafluoroethyl)buta-1,3-dienyl]imino-3-[5-methyl-2-(methylamino)-3-pyridinyl]propan-2-one?
1-[(1E,3E)-4-ethylsulfanyl-2-(1,1,2,2,2-pentafluoroethyl)buta-1,3-dienyl]imino-3-[5-methyl-2-(methylamino)-3-pyridinyl]propan-2-one has a molecular weight of 421.44 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3E)-4-ethylsulfanyl-2-(1,1,2,2,2-pentafluoroethyl)buta-1,3-dienyl]imino-3-[5-methyl-2-(methylamino)-3-pyridinyl]propan-2-one is sourced from PubChem (CID 160888347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).