5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C25H17Cl2N3OS — CID 135439420

About 5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 135439420) has the molecular formula C25H17Cl2N3OS and a molecular weight of 478.40 g/mol. Its IUPAC name is 5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 135439420
• Molecular Formula: C25H17Cl2N3OS
• Molecular Weight: 478.40 g/mol
• Exact Mass: 477.05
• IUPAC Name: 5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N/c2ccccc2)SC1=Cc1cn(Cc2c(Cl)cccc2Cl)c2ccccc12
• InChI: InChI=1S/C25H17Cl2N3OS/c26-20-10-6-11-21(27)19(20)15-30-14-16(18-9-4-5-12-22(18)30)13-23-24(31)29-25(32-23)28-17-7-2-1-3-8-17/h1-14H,15H2,(H,28,29,31)
• InChIKey: NMQWMPIMBIWTIR-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.40
LogP ≤ 5	6.89
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 5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 135439420) is 5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccccc2)SC1=Cc1cn(Cc2c(Cl)cccc2Cl)c2ccccc12.

What is the InChIKey of 5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is NMQWMPIMBIWTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2N3OS/c26-20-10-6-11-21(27)19(20)15-30-14-16(18-9-4-5-12-22(18)30)13-23-24(31)29-25(32-23)28-17-7-2-1-3-8-17/h1-14H,15H2,(H,28,29,31).

What are the key properties of 5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 478.40 g/mol, XLogP of 6.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135439420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).