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

C34H27N3O3S — CID 126385784

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

(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126385784) has the molecular formula C34H27N3O3S and a molecular weight of 557.68 g/mol. Its IUPAC name is (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[1-(naphthalen-1-ylmethyl)indol-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-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126385784
• Molecular Formula: C34H27N3O3S
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.18
• IUPAC Name: (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C\c2cn(Cc3cccc4ccccc34)c3ccccc23)C1=O)N1CCc2ccccc2C1
• InChI: InChI=1S/C34H27N3O3S/c38-32(35-17-16-23-8-1-2-10-25(23)19-35)22-37-33(39)31(41-34(37)40)18-27-21-36(30-15-6-5-14-29(27)30)20-26-12-7-11-24-9-3-4-13-28(24)26/h1-15,18,21H,16-17,19-20,22H2/b31-18-
• InChIKey: DPYQXJPNYHPEMM-MNBJERMJSA-N
• XLogP: 6.46
• TPSA: 62.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[[1-(naphthalen-1-ylmethyl)indol-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-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126385784) is (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[1-(naphthalen-1-ylmethyl)indol-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-[[1-(naphthalen-1-ylmethyl)indol-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-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C\c2cn(Cc3cccc4ccccc34)c3ccccc23)C1=O)N1CCc2ccccc2C1.

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

The InChIKey is DPYQXJPNYHPEMM-MNBJERMJSA-N. The full InChI is InChI=1S/C34H27N3O3S/c38-32(35-17-16-23-8-1-2-10-25(23)19-35)22-37-33(39)31(41-34(37)40)18-27-21-36(30-15-6-5-14-29(27)30)20-26-12-7-11-24-9-3-4-13-28(24)26/h1-15,18,21H,16-17,19-20,22H2/b31-18-.

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

(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 557.68 g/mol, XLogP of 6.46, 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-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126385784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).