(5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C24H24N2O5S — CID 126361724

IUPAC(5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1c(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cccc1OC
InChIInChI=1S/C24H24N2O5S/c1-3-31-22-17(9-6-10-19(22)30-2)13-20-23(28)26(24(29)32-20)15-21(27)25-12-11-16-7-4-5-8-18(16)14-25/h4-10,13H,3,11-12,14-15H2,1-2H3/b20-13+
InChIKeyGJBHTUINRTWXAJ-DEDYPNTBSA-N
MW452.53 g/mol
LogP3.72
Rot. Bonds6

About (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126361724) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126361724
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Name(5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1c(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cccc1OC
InChIInChI=1S/C24H24N2O5S/c1-3-31-22-17(9-6-10-19(22)30-2)13-20-23(28)26(24(29)32-20)15-21(27)25-12-11-16-7-4-5-8-18(16)14-25/h4-10,13H,3,11-12,14-15H2,1-2H3/b20-13+
InChIKeyGJBHTUINRTWXAJ-DEDYPNTBSA-N
XLogP3.72
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

(5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126280707
2-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 124643082
5-[(2-bromophenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 5207330
ethyl 2-[5-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 126211578
(5Z)-5-[[2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126380646
(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126347185
methyl 2-[4-[(E)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 126275970
(5Z)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126388007
2-[[2-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126381682
(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126216366
(5Z)-5-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126281933
(5Z)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126380146

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126361724) is (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCOc1c(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cccc1OC.
What is the InChIKey of (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is GJBHTUINRTWXAJ-DEDYPNTBSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-3-31-22-17(9-6-10-19(22)30-2)13-20-23(28)26(24(29)32-20)15-21(27)25-12-11-16-7-4-5-8-18(16)14-25/h4-10,13H,3,11-12,14-15H2,1-2H3/b20-13+.
What are the key properties of (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 452.53 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126361724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).