(5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one

C27H22ClN3OS — CID 137136548

About (5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137136548) has the molecular formula C27H22ClN3OS and a molecular weight of 472.01 g/mol. Its IUPAC name is (5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137136548
• Molecular Formula: C27H22ClN3OS
• Molecular Weight: 472.01 g/mol
• Exact Mass: 471.12
• IUPAC Name: (5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1c(Cl)cccc1/N=C1/NC(=O)/C(=C\c2c(C)n(Cc3ccccc3)c3ccccc23)S1
• InChI: InChI=1S/C27H22ClN3OS/c1-17-22(28)12-8-13-23(17)29-27-30-26(32)25(33-27)15-21-18(2)31(16-19-9-4-3-5-10-19)24-14-7-6-11-20(21)24/h3-15H,16H2,1-2H3,(H,29,30,32)/b25-15+
• InChIKey: XGNHSIZRJRGHJR-MFKUBSTISA-N
• XLogP: 6.85
• 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	472.01
LogP ≤ 5	6.85
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-benzyl-2-methylindol-3-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137136548) is (5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1c(Cl)cccc1/N=C1/NC(=O)/C(=C\c2c(C)n(Cc3ccccc3)c3ccccc23)S1.

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

The InChIKey is XGNHSIZRJRGHJR-MFKUBSTISA-N. The full InChI is InChI=1S/C27H22ClN3OS/c1-17-22(28)12-8-13-23(17)29-27-30-26(32)25(33-27)15-21-18(2)31(16-19-9-4-3-5-10-19)24-14-7-6-11-20(21)24/h3-15H,16H2,1-2H3,(H,29,30,32)/b25-15+.

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

(5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 472.01 g/mol, XLogP of 6.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137136548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).