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

C31H26ClN3O3S — CID 126281885

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

(5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126281885) has the molecular formula C31H26ClN3O3S and a molecular weight of 556.09 g/mol. Its IUPAC name is (5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126281885
• Molecular Formula: C31H26ClN3O3S
• Molecular Weight: 556.09 g/mol
• Exact Mass: 555.14
• IUPAC Name: (5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1c(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c2ccccc2n1Cc1ccccc1Cl
• InChI: InChI=1S/C31H26ClN3O3S/c1-20-25(24-11-5-7-13-27(24)34(20)18-23-10-4-6-12-26(23)32)16-28-30(37)35(31(38)39-28)19-29(36)33-15-14-21-8-2-3-9-22(21)17-33/h2-13,16H,14-15,17-19H2,1H3/b28-16-
• InChIKey: WBOANCWVRAQJAP-NTFVMDSBSA-N
• XLogP: 6.27
• TPSA: 62.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.09
LogP ≤ 5	6.27
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)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126281885) is (5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is Cc1c(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c2ccccc2n1Cc1ccccc1Cl.

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

The InChIKey is WBOANCWVRAQJAP-NTFVMDSBSA-N. The full InChI is InChI=1S/C31H26ClN3O3S/c1-20-25(24-11-5-7-13-27(24)34(20)18-23-10-4-6-12-26(23)32)16-28-30(37)35(31(38)39-28)19-29(36)33-15-14-21-8-2-3-9-22(21)17-33/h2-13,16H,14-15,17-19H2,1H3/b28-16-.

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

(5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 556.09 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126281885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).