(5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one

C19H16N2O2S — CID 6537244

IUPAC(5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCc3ccccc3C2)S/C1=C\c1ccc(O)cc1
InChIInChI=1S/C19H16N2O2S/c22-16-7-5-13(6-8-16)11-17-18(23)20-19(24-17)21-10-9-14-3-1-2-4-15(14)12-21/h1-8,11,22H,9-10,12H2/b17-11-
InChIKeyQICNHAKVGSJKIJ-BOPFTXTBSA-N
MW336.42 g/mol
LogP3.42
Rot. Bonds1

About (5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one

(5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 6537244) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is (5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID6537244
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Name(5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCc3ccccc3C2)S/C1=C\c1ccc(O)cc1
InChIInChI=1S/C19H16N2O2S/c22-16-7-5-13(6-8-16)11-17-18(23)20-19(24-17)21-10-9-14-3-1-2-4-15(14)12-21/h1-8,11,22H,9-10,12H2/b17-11-
InChIKeyQICNHAKVGSJKIJ-BOPFTXTBSA-N
XLogP3.42
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2-(3,4-dihydroisoquinolin-2(1H)-yl)-5-(3-hydroxybenzylidene)-1,3-thiazol-4(5H)-one
CID 1874063
(5Z)-2-(4-benzylpiperazin-1-yl)-5-(2,4-dihydroxybenzylidene)-1,3-thiazol-4(5H)-one
CID 16487119
(5Z)-5-[(4-hydroxyphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 1591626
(5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1876676
(Z)-2-(3,4-dihydroisoquinolin-2(1H)-yl)-5-(4-methoxybenzylidene)thiazol-4(5H)-one
CID 1881300
(5E)-2-(benzylamino)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 135486338
(5Z)-2-benzylimino-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135574941
5-(4-Hydroxy-benzylidene)-2-(4-methyl-piperidin-1-yl)-thiazol-4-one
CID 1725836
Zinc00083874
CID 2240224
(Z)-2-(4-benzylpiperazin-1-yl)-5-(4-hydroxybenzylidene)thiazol-4(5H)-one
CID 1913642
(E)-2-(4-benzylpiperazin-1-yl)-5-(4-hydroxybenzylidene)thiazol-4(5H)-one
CID 1913644
(E)-5-(4-hydroxybenzylidene)-2-(4-phenylpiperazin-1-yl)thiazol-4(5H)-one
CID 1591628

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one (CID 6537244) is (5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one is O=C1N=C(N2CCc3ccccc3C2)S/C1=C\c1ccc(O)cc1.
What is the InChIKey of (5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is QICNHAKVGSJKIJ-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H16N2O2S/c22-16-7-5-13(6-8-16)11-17-18(23)20-19(24-17)21-10-9-14-3-1-2-4-15(14)12-21/h1-8,11,22H,9-10,12H2/b17-11-.
What are the key properties of (5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
(5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 336.42 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 6537244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).