1-[4-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]ethyl]phenyl]ethanimine

C22H23N3S — CID 121342687

IUPAC1-[4-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]ethyl]phenyl]ethanimine
SMILES[H]/N=C(\C)c1ccc(C(C)c2cnc(N3CCc4ccccc4C3)s2)cc1
InChIInChI=1S/C22H23N3S/c1-15(17-7-9-18(10-8-17)16(2)23)21-13-24-22(26-21)25-12-11-19-5-3-4-6-20(19)14-25/h3-10,13,15,23H,11-12,14H2,1-2H3/b23-16+
InChIKeyZHYLIUNJUJNERU-XQNSMLJCSA-N
MW361.51 g/mol
LogP5.25
Rot. Bonds4

About 1-[4-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]ethyl]phenyl]ethanimine

1-[4-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]ethyl]phenyl]ethanimine (PubChem CID 121342687) has the molecular formula C22H23N3S and a molecular weight of 361.51 g/mol. Its IUPAC name is 1-[4-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]ethyl]phenyl]ethanimine.

Molecular Properties

Compound Name1-[4-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]ethyl]phenyl]ethanimine
PubChem CID121342687
Molecular FormulaC22H23N3S
Molecular Weight361.51 g/mol
Exact Mass361.16
IUPAC Name1-[4-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]ethyl]phenyl]ethanimine
SMILES[H]/N=C(\C)c1ccc(C(C)c2cnc(N3CCc4ccccc4C3)s2)cc1
InChIInChI=1S/C22H23N3S/c1-15(17-7-9-18(10-8-17)16(2)23)21-13-24-22(26-21)25-12-11-19-5-3-4-6-20(19)14-25/h3-10,13,15,23H,11-12,14H2,1-2H3/b23-16+
InChIKeyZHYLIUNJUJNERU-XQNSMLJCSA-N
XLogP5.25
TPSA39.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.51
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]ethyl]phenyl]ethanimine?
The IUPAC name of 1-[4-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]ethyl]phenyl]ethanimine (CID 121342687) is 1-[4-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]ethyl]phenyl]ethanimine.
What is the SMILES notation for 1-[4-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]ethyl]phenyl]ethanimine?
The canonical SMILES for 1-[4-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]ethyl]phenyl]ethanimine is [H]/N=C(\C)c1ccc(C(C)c2cnc(N3CCc4ccccc4C3)s2)cc1.
What is the InChIKey of 1-[4-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]ethyl]phenyl]ethanimine?
The InChIKey is ZHYLIUNJUJNERU-XQNSMLJCSA-N. The full InChI is InChI=1S/C22H23N3S/c1-15(17-7-9-18(10-8-17)16(2)23)21-13-24-22(26-21)25-12-11-19-5-3-4-6-20(19)14-25/h3-10,13,15,23H,11-12,14H2,1-2H3/b23-16+.
What are the key properties of 1-[4-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]ethyl]phenyl]ethanimine?
1-[4-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]ethyl]phenyl]ethanimine has a molecular weight of 361.51 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-5-yl]ethyl]phenyl]ethanimine is sourced from PubChem (CID 121342687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).