3-(4-tert-butylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-[(5-methyl-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one

C29H26N4O3S — CID 175269081

About 3-(4-tert-butylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-[(5-methyl-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one

3-(4-tert-butylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-[(5-methyl-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 175269081) has the molecular formula C29H26N4O3S and a molecular weight of 510.62 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-[(5-methyl-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(4-tert-butylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-[(5-methyl-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
• PubChem CID: 175269081
• Molecular Formula: C29H26N4O3S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.17
• IUPAC Name: 3-(4-tert-butylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-[(5-methyl-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1ccc2c(c1)C(=NN=C1SC(=Cc3ccc(O)cc3)C(=O)N1c1ccc(C(C)(C)C)cc1)C(=O)N2
• InChI: InChI=1S/C29H26N4O3S/c1-17-5-14-23-22(15-17)25(26(35)30-23)31-32-28-33(20-10-8-19(9-11-20)29(2,3)4)27(36)24(37-28)16-18-6-12-21(34)13-7-18/h5-16,34H,1-4H3,(H,30,31,35)
• InChIKey: VQNNVYSKSIQDOE-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 94.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-[(5-methyl-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 3-(4-tert-butylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-[(5-methyl-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one (CID 175269081) is 3-(4-tert-butylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-[(5-methyl-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-(4-tert-butylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-[(5-methyl-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for 3-(4-tert-butylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-[(5-methyl-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one is Cc1ccc2c(c1)C(=NN=C1SC(=Cc3ccc(O)cc3)C(=O)N1c1ccc(C(C)(C)C)cc1)C(=O)N2.

What is the InChIKey of 3-(4-tert-butylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-[(5-methyl-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?

The InChIKey is VQNNVYSKSIQDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3S/c1-17-5-14-23-22(15-17)25(26(35)30-23)31-32-28-33(20-10-8-19(9-11-20)29(2,3)4)27(36)24(37-28)16-18-6-12-21(34)13-7-18/h5-16,34H,1-4H3,(H,30,31,35).

What are the key properties of 3-(4-tert-butylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-[(5-methyl-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?

3-(4-tert-butylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-[(5-methyl-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 510.62 g/mol, XLogP of 5.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-tert-butylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-[(5-methyl-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 175269081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).