(E)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(3,4,4-trifluorobut-3-enoxy)-6,7-dihydro-5H-quinolin-8-imine

C22H19F3N4OS — CID 118081579

About (E)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(3,4,4-trifluorobut-3-enoxy)-6,7-dihydro-5H-quinolin-8-imine

(E)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(3,4,4-trifluorobut-3-enoxy)-6,7-dihydro-5H-quinolin-8-imine (PubChem CID 118081579) has the molecular formula C22H19F3N4OS and a molecular weight of 444.48 g/mol. Its IUPAC name is (E)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(3,4,4-trifluorobut-3-enoxy)-6,7-dihydro-5H-quinolin-8-imine.

Molecular Properties

• Compound Name: (E)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(3,4,4-trifluorobut-3-enoxy)-6,7-dihydro-5H-quinolin-8-imine
• PubChem CID: 118081579
• Molecular Formula: C22H19F3N4OS
• Molecular Weight: 444.48 g/mol
• Exact Mass: 444.12
• IUPAC Name: (E)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(3,4,4-trifluorobut-3-enoxy)-6,7-dihydro-5H-quinolin-8-imine
• SMILES: Cc1nc(-c2cccnc2)sc1-c1ccc2c(n1)/C(=N/OCCC(F)=C(F)F)CCC2
• InChI: InChI=1S/C22H19F3N4OS/c1-13-20(31-22(27-13)15-5-3-10-26-12-15)18-8-7-14-4-2-6-17(19(14)28-18)29-30-11-9-16(23)21(24)25/h3,5,7-8,10,12H,2,4,6,9,11H2,1H3/b29-17+
• InChIKey: DEYKTTGRWKUJFN-STBIYBPSSA-N
• XLogP: 6.10
• TPSA: 60.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.48
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(3,4,4-trifluorobut-3-enoxy)-6,7-dihydro-5H-quinolin-8-imine?

The IUPAC name of (E)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(3,4,4-trifluorobut-3-enoxy)-6,7-dihydro-5H-quinolin-8-imine (CID 118081579) is (E)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(3,4,4-trifluorobut-3-enoxy)-6,7-dihydro-5H-quinolin-8-imine.

What is the SMILES notation for (E)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(3,4,4-trifluorobut-3-enoxy)-6,7-dihydro-5H-quinolin-8-imine?

The canonical SMILES for (E)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(3,4,4-trifluorobut-3-enoxy)-6,7-dihydro-5H-quinolin-8-imine is Cc1nc(-c2cccnc2)sc1-c1ccc2c(n1)/C(=N/OCCC(F)=C(F)F)CCC2.

What is the InChIKey of (E)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(3,4,4-trifluorobut-3-enoxy)-6,7-dihydro-5H-quinolin-8-imine?

The InChIKey is DEYKTTGRWKUJFN-STBIYBPSSA-N. The full InChI is InChI=1S/C22H19F3N4OS/c1-13-20(31-22(27-13)15-5-3-10-26-12-15)18-8-7-14-4-2-6-17(19(14)28-18)29-30-11-9-16(23)21(24)25/h3,5,7-8,10,12H,2,4,6,9,11H2,1H3/b29-17+.

What are the key properties of (E)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(3,4,4-trifluorobut-3-enoxy)-6,7-dihydro-5H-quinolin-8-imine?

(E)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(3,4,4-trifluorobut-3-enoxy)-6,7-dihydro-5H-quinolin-8-imine has a molecular weight of 444.48 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(3,4,4-trifluorobut-3-enoxy)-6,7-dihydro-5H-quinolin-8-imine is sourced from PubChem (CID 118081579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).