(5Z)-3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidin-4-one

C27H24N2O2S — CID 146595738

IUPAC(5Z)-3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(C(=O)N3CCc4ccccc4C3)cc2)SCN1Cc1ccccc1
InChIInChI=1S/C27H24N2O2S/c30-26(28-15-14-22-8-4-5-9-24(22)18-28)23-12-10-20(11-13-23)16-25-27(31)29(19-32-25)17-21-6-2-1-3-7-21/h1-13,16H,14-15,17-19H2/b25-16-
InChIKeyVQGHZFNYIYAVST-XYGWBWBKSA-N
MW440.57 g/mol
LogP4.96
Rot. Bonds4

About (5Z)-3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidin-4-one

(5Z)-3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 146595738) has the molecular formula C27H24N2O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID146595738
Molecular FormulaC27H24N2O2S
Molecular Weight440.57 g/mol
Exact Mass440.16
IUPAC Name(5Z)-3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(C(=O)N3CCc4ccccc4C3)cc2)SCN1Cc1ccccc1
InChIInChI=1S/C27H24N2O2S/c30-26(28-15-14-22-8-4-5-9-24(22)18-28)23-12-10-20(11-13-23)16-25-27(31)29(19-32-25)17-21-6-2-1-3-7-21/h1-13,16H,14-15,17-19H2/b25-16-
InChIKeyVQGHZFNYIYAVST-XYGWBWBKSA-N
XLogP4.96
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 71955988
(2E)-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 46373971
(2E)-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-4-[(2-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 46374285
3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]imidazolidine-2,4-dione
CID 27659652
(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6038858
3,4-dihydro-1H-isoquinolin-2-yl-[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]methanone
CID 20876303
(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126216366
3-benzyl-5-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 71957482
[6-(1-benzylpyrazol-4-yl)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 4161295
N-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]acetamide
CID 18108201
3,4-dihydro-1H-isoquinolin-2-yl-(4-hydrazinylphenyl)methanone
CID 62249019
ethyl 1-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 4618074

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 146595738) is (5Z)-3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(C(=O)N3CCc4ccccc4C3)cc2)SCN1Cc1ccccc1.
What is the InChIKey of (5Z)-3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is VQGHZFNYIYAVST-XYGWBWBKSA-N. The full InChI is InChI=1S/C27H24N2O2S/c30-26(28-15-14-22-8-4-5-9-24(22)18-28)23-12-10-20(11-13-23)16-25-27(31)29(19-32-25)17-21-6-2-1-3-7-21/h1-13,16H,14-15,17-19H2/b25-16-.
What are the key properties of (5Z)-3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 440.57 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 146595738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).