(5Z)-5-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C21H18N2O4S — CID 18998889

IUPAC(5Z)-5-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(OCCN3CCc4ccccc4C3=O)cc2)S1
InChIInChI=1S/C21H18N2O4S/c24-19-18(28-21(26)22-19)13-14-5-7-16(8-6-14)27-12-11-23-10-9-15-3-1-2-4-17(15)20(23)25/h1-8,13H,9-12H2,(H,22,24,26)/b18-13-
InChIKeyDZKVVXOIDQNNPC-AQTBWJFISA-N
MW394.45 g/mol
LogP3.09
Rot. Bonds5

About (5Z)-5-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 18998889) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is (5Z)-5-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID18998889
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name(5Z)-5-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(OCCN3CCc4ccccc4C3=O)cc2)S1
InChIInChI=1S/C21H18N2O4S/c24-19-18(28-21(26)22-19)13-14-5-7-16(8-6-14)27-12-11-23-10-9-15-3-1-2-4-17(15)20(23)25/h1-8,13H,9-12H2,(H,22,24,26)/b18-13-
InChIKeyDZKVVXOIDQNNPC-AQTBWJFISA-N
XLogP3.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 18998889) is (5Z)-5-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccc(OCCN3CCc4ccccc4C3=O)cc2)S1.
What is the InChIKey of (5Z)-5-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is DZKVVXOIDQNNPC-AQTBWJFISA-N. The full InChI is InChI=1S/C21H18N2O4S/c24-19-18(28-21(26)22-19)13-14-5-7-16(8-6-14)27-12-11-23-10-9-15-3-1-2-4-17(15)20(23)25/h1-8,13H,9-12H2,(H,22,24,26)/b18-13-.
What are the key properties of (5Z)-5-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 394.45 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18998889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).