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

C21H19F3N4OS — CID 118081574

IUPAC(E)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(3,3,3-trifluoropropoxy)-6,7-dihydro-5H-quinolin-8-imine
SMILESCc1nc(-c2cccnc2)sc1-c1ccc2c(n1)/C(=N/OCCC(F)(F)F)CCC2
InChIInChI=1S/C21H19F3N4OS/c1-13-19(30-20(26-13)15-5-3-10-25-12-15)17-8-7-14-4-2-6-16(18(14)27-17)28-29-11-9-21(22,23)24/h3,5,7-8,10,12H,2,4,6,9,11H2,1H3/b28-16+
InChIKeyOVZYGEUASWLOGG-LQKURTRISA-N
MW432.47 g/mol
LogP5.58
Rot. Bonds5

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

(E)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(3,3,3-trifluoropropoxy)-6,7-dihydro-5H-quinolin-8-imine (PubChem CID 118081574) has the molecular formula C21H19F3N4OS and a molecular weight of 432.47 g/mol. Its IUPAC name is (E)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(3,3,3-trifluoropropoxy)-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-(3,3,3-trifluoropropoxy)-6,7-dihydro-5H-quinolin-8-imine
PubChem CID118081574
Molecular FormulaC21H19F3N4OS
Molecular Weight432.47 g/mol
Exact Mass432.12
IUPAC Name(E)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(3,3,3-trifluoropropoxy)-6,7-dihydro-5H-quinolin-8-imine
SMILESCc1nc(-c2cccnc2)sc1-c1ccc2c(n1)/C(=N/OCCC(F)(F)F)CCC2
InChIInChI=1S/C21H19F3N4OS/c1-13-19(30-20(26-13)15-5-3-10-25-12-15)17-8-7-14-4-2-6-16(18(14)27-17)28-29-11-9-21(22,23)24/h3,5,7-8,10,12H,2,4,6,9,11H2,1H3/b28-16+
InChIKeyOVZYGEUASWLOGG-LQKURTRISA-N
XLogP5.58
TPSA60.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 55.58
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(3,3,3-trifluoropropoxy)-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-(3,3,3-trifluoropropoxy)-6,7-dihydro-5H-quinolin-8-imine (CID 118081574) is (E)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(3,3,3-trifluoropropoxy)-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-(3,3,3-trifluoropropoxy)-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-(3,3,3-trifluoropropoxy)-6,7-dihydro-5H-quinolin-8-imine is Cc1nc(-c2cccnc2)sc1-c1ccc2c(n1)/C(=N/OCCC(F)(F)F)CCC2.
What is the InChIKey of (E)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(3,3,3-trifluoropropoxy)-6,7-dihydro-5H-quinolin-8-imine?
The InChIKey is OVZYGEUASWLOGG-LQKURTRISA-N. The full InChI is InChI=1S/C21H19F3N4OS/c1-13-19(30-20(26-13)15-5-3-10-25-12-15)17-8-7-14-4-2-6-16(18(14)27-17)28-29-11-9-21(22,23)24/h3,5,7-8,10,12H,2,4,6,9,11H2,1H3/b28-16+.
What are the key properties of (E)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(3,3,3-trifluoropropoxy)-6,7-dihydro-5H-quinolin-8-imine?
(E)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(3,3,3-trifluoropropoxy)-6,7-dihydro-5H-quinolin-8-imine has a molecular weight of 432.47 g/mol, XLogP of 5.58, 5 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-(3,3,3-trifluoropropoxy)-6,7-dihydro-5H-quinolin-8-imine is sourced from PubChem (CID 118081574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).