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

C26H24N4O3S — CID 126383790

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

(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126383790) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-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-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126383790
• Molecular Formula: C26H24N4O3S
• Molecular Weight: 472.57 g/mol
• Exact Mass: 472.16
• IUPAC Name: (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c(C)n1-c1ccncc1
• InChI: InChI=1S/C26H24N4O3S/c1-17-13-21(18(2)30(17)22-7-10-27-11-8-22)14-23-25(32)29(26(33)34-23)16-24(31)28-12-9-19-5-3-4-6-20(19)15-28/h3-8,10-11,13-14H,9,12,15-16H2,1-2H3/b23-14-
• InChIKey: VMBSIPMJNJSIAM-UCQKPKSFSA-N
• XLogP: 4.11
• TPSA: 75.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.57
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-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-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126383790) is (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-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-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-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-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione is Cc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c(C)n1-c1ccncc1.

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

The InChIKey is VMBSIPMJNJSIAM-UCQKPKSFSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-17-13-21(18(2)30(17)22-7-10-27-11-8-22)14-23-25(32)29(26(33)34-23)16-24(31)28-12-9-19-5-3-4-6-20(19)15-28/h3-8,10-11,13-14H,9,12,15-16H2,1-2H3/b23-14-.

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

(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 472.57 g/mol, XLogP of 4.11, 4 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-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126383790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).