(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C33H32N2O5S — CID 126281327

About (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126281327) has the molecular formula C33H32N2O5S and a molecular weight of 568.70 g/mol. Its IUPAC name is (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126281327
• Molecular Formula: C33H32N2O5S
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.20
• IUPAC Name: (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: C=CCc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(OCC)c1OCc1ccccc1
• InChI: InChI=1S/C33H32N2O5S/c1-3-10-26-17-24(18-28(39-4-2)31(26)40-22-23-11-6-5-7-12-23)19-29-32(37)35(33(38)41-29)21-30(36)34-16-15-25-13-8-9-14-27(25)20-34/h3,5-9,11-14,17-19H,1,4,10,15-16,20-22H2,2H3/b29-19-
• InChIKey: SERVJJPVAYKLBU-CEUNXORHSA-N
• XLogP: 6.01
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126281327) is (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is C=CCc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(OCC)c1OCc1ccccc1.

What is the InChIKey of (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is SERVJJPVAYKLBU-CEUNXORHSA-N. The full InChI is InChI=1S/C33H32N2O5S/c1-3-10-26-17-24(18-28(39-4-2)31(26)40-22-23-11-6-5-7-12-23)19-29-32(37)35(33(38)41-29)21-30(36)34-16-15-25-13-8-9-14-27(25)20-34/h3,5-9,11-14,17-19H,1,4,10,15-16,20-22H2,2H3/b29-19-.

What are the key properties of (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 568.70 g/mol, XLogP of 6.01, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126281327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).