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

C27H22ClN3O2S — CID 137162517

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

(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137162517) has the molecular formula C27H22ClN3O2S and a molecular weight of 488.01 g/mol. Its IUPAC name is (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137162517
• Molecular Formula: C27H22ClN3O2S
• Molecular Weight: 488.01 g/mol
• Exact Mass: 487.11
• IUPAC Name: (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2c(C)n(Cc3ccccc3)c3ccccc23)S1
• InChI: InChI=1S/C27H22ClN3O2S/c1-17-21(20-10-6-7-11-23(20)31(17)16-18-8-4-3-5-9-18)15-25-26(32)30-27(34-25)29-22-14-19(28)12-13-24(22)33-2/h3-15H,16H2,1-2H3,(H,29,30,32)/b25-15-
• InChIKey: QINLGBIKNMNYGY-MYYYXRDXSA-N
• XLogP: 6.55
• TPSA: 55.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.01
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 137162517) is (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one is COc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2c(C)n(Cc3ccccc3)c3ccccc23)S1.

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

The InChIKey is QINLGBIKNMNYGY-MYYYXRDXSA-N. The full InChI is InChI=1S/C27H22ClN3O2S/c1-17-21(20-10-6-7-11-23(20)31(17)16-18-8-4-3-5-9-18)15-25-26(32)30-27(34-25)29-22-14-19(28)12-13-24(22)33-2/h3-15H,16H2,1-2H3,(H,29,30,32)/b25-15-.

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

(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 488.01 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137162517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).