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

C24H18I2N2O4S — CID 126270897

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

(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126270897) has the molecular formula C24H18I2N2O4S and a molecular weight of 684.29 g/mol. Its IUPAC name is (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126270897
• Molecular Formula: C24H18I2N2O4S
• Molecular Weight: 684.29 g/mol
• Exact Mass: 683.91
• IUPAC Name: (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: C#CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1I
• InChI: InChI=1S/C24H18I2N2O4S/c1-2-9-32-22-18(25)10-15(11-19(22)26)12-20-23(30)28(24(31)33-20)14-21(29)27-8-7-16-5-3-4-6-17(16)13-27/h1,3-6,10-12H,7-9,13-14H2/b20-12-
• InChIKey: PRSNUYVWNKGMKC-NDENLUEZSA-N
• XLogP: 4.53
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.29
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126270897) is (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)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-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is C#CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1I.

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

The InChIKey is PRSNUYVWNKGMKC-NDENLUEZSA-N. The full InChI is InChI=1S/C24H18I2N2O4S/c1-2-9-32-22-18(25)10-15(11-19(22)26)12-20-23(30)28(24(31)33-20)14-21(29)27-8-7-16-5-3-4-6-17(16)13-27/h1,3-6,10-12H,7-9,13-14H2/b20-12-.

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

(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 684.29 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126270897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).