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

C25H20IN3O3S — CID 126380152

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

(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126380152) has the molecular formula C25H20IN3O3S and a molecular weight of 569.42 g/mol. Its IUPAC name is (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126380152
• Molecular Formula: C25H20IN3O3S
• Molecular Weight: 569.42 g/mol
• Exact Mass: 569.03
• IUPAC Name: (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C\c2cccn2-c2ccc(I)cc2)C1=O)N1CCc2ccccc2C1
• InChI: InChI=1S/C25H20IN3O3S/c26-19-7-9-20(10-8-19)28-12-3-6-21(28)14-22-24(31)29(25(32)33-22)16-23(30)27-13-11-17-4-1-2-5-18(17)15-27/h1-10,12,14H,11,13,15-16H2/b22-14-
• InChIKey: MNLKIKNKWXKKBK-HMAPJEAMSA-N
• XLogP: 4.70
• TPSA: 62.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.42
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126380152) is (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[1-(4-iodophenyl)pyrrol-2-yl]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-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C\c2cccn2-c2ccc(I)cc2)C1=O)N1CCc2ccccc2C1.

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

The InChIKey is MNLKIKNKWXKKBK-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H20IN3O3S/c26-19-7-9-20(10-8-19)28-12-3-6-21(28)14-22-24(31)29(25(32)33-22)16-23(30)27-13-11-17-4-1-2-5-18(17)15-27/h1-10,12,14H,11,13,15-16H2/b22-14-.

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

(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 569.42 g/mol, XLogP of 4.70, 4 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-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126380152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).