(2E)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C27H22N4O3S — CID 135734157

About (2E)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2E)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135734157) has the molecular formula C27H22N4O3S and a molecular weight of 482.57 g/mol. Its IUPAC name is (2E)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135734157
• Molecular Formula: C27H22N4O3S
• Molecular Weight: 482.57 g/mol
• Exact Mass: 482.14
• IUPAC Name: (2E)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• SMILES: COc1ccc(C(=O)CC2S/C(=N/N=C/c3c(-c4ccccc4)[nH]c4ccccc34)NC2=O)cc1
• InChI: InChI=1S/C27H22N4O3S/c1-34-19-13-11-17(12-14-19)23(32)15-24-26(33)30-27(35-24)31-28-16-21-20-9-5-6-10-22(20)29-25(21)18-7-3-2-4-8-18/h2-14,16,24,29H,15H2,1H3,(H,30,31,33)/b28-16+
• InChIKey: RBVNUWOWADZYNV-LQKURTRISA-N
• XLogP: 5.04
• TPSA: 95.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.57
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2E)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135734157) is (2E)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (2E)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is COc1ccc(C(=O)CC2S/C(=N/N=C/c3c(-c4ccccc4)[nH]c4ccccc34)NC2=O)cc1.

What is the InChIKey of (2E)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The InChIKey is RBVNUWOWADZYNV-LQKURTRISA-N. The full InChI is InChI=1S/C27H22N4O3S/c1-34-19-13-11-17(12-14-19)23(32)15-24-26(33)30-27(35-24)31-28-16-21-20-9-5-6-10-22(20)29-25(21)18-7-3-2-4-8-18/h2-14,16,24,29H,15H2,1H3,(H,30,31,33)/b28-16+.

What are the key properties of (2E)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

(2E)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 482.57 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135734157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).