(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one

C26H19Cl2N3OS — CID 137101704

About (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137101704) has the molecular formula C26H19Cl2N3OS and a molecular weight of 492.43 g/mol. Its IUPAC name is (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137101704
• Molecular Formula: C26H19Cl2N3OS
• Molecular Weight: 492.43 g/mol
• Exact Mass: 491.06
• IUPAC Name: (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1c(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)NC2=O)c2ccccc2n1Cc1ccccc1
• InChI: InChI=1S/C26H19Cl2N3OS/c1-16-19(18-10-5-6-13-22(18)31(16)15-17-8-3-2-4-9-17)14-23-25(32)30-26(33-23)29-21-12-7-11-20(27)24(21)28/h2-14H,15H2,1H3,(H,29,30,32)/b23-14-
• InChIKey: WVNVKEHMBIYBLH-UCQKPKSFSA-N
• XLogP: 7.20
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.43
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one (CID 137101704) is (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one is Cc1c(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)NC2=O)c2ccccc2n1Cc1ccccc1.

What is the InChIKey of (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is WVNVKEHMBIYBLH-UCQKPKSFSA-N. The full InChI is InChI=1S/C26H19Cl2N3OS/c1-16-19(18-10-5-6-13-22(18)31(16)15-17-8-3-2-4-9-17)14-23-25(32)30-26(33-23)29-21-12-7-11-20(27)24(21)28/h2-14H,15H2,1H3,(H,29,30,32)/b23-14-.

What are the key properties of (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?

(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 492.43 g/mol, XLogP of 7.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137101704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).