(5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one

C25H16Cl3N3OS — CID 137050847

About (5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137050847) has the molecular formula C25H16Cl3N3OS and a molecular weight of 512.85 g/mol. Its IUPAC name is (5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137050847
• Molecular Formula: C25H16Cl3N3OS
• Molecular Weight: 512.85 g/mol
• Exact Mass: 511.01
• IUPAC Name: (5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C/c1cn(Cc2ccccc2Cl)c2ccccc12
• InChI: InChI=1S/C25H16Cl3N3OS/c26-18-8-3-1-6-15(18)13-31-14-16(17-7-2-4-11-21(17)31)12-22-24(32)30-25(33-22)29-20-10-5-9-19(27)23(20)28/h1-12,14H,13H2,(H,29,30,32)/b22-12+
• InChIKey: QTISNHREYVWHLS-WSDLNYQXSA-N
• XLogP: 7.54
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.85
LogP ≤ 5	7.54
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 (5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one (CID 137050847) is (5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one is O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C/c1cn(Cc2ccccc2Cl)c2ccccc12.

What is the InChIKey of (5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is QTISNHREYVWHLS-WSDLNYQXSA-N. The full InChI is InChI=1S/C25H16Cl3N3OS/c26-18-8-3-1-6-15(18)13-31-14-16(17-7-2-4-11-21(17)31)12-22-24(32)30-25(33-22)29-20-10-5-9-19(27)23(20)28/h1-12,14H,13H2,(H,29,30,32)/b22-12+.

What are the key properties of (5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 512.85 g/mol, XLogP of 7.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137050847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).