6-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)hexanamide

C28H34N2O3S2 — CID 16630976

About 6-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)hexanamide

6-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)hexanamide (PubChem CID 16630976) has the molecular formula C28H34N2O3S2 and a molecular weight of 510.73 g/mol. Its IUPAC name is 6-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)hexanamide.

Molecular Properties

• Compound Name: 6-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)hexanamide
• PubChem CID: 16630976
• Molecular Formula: C28H34N2O3S2
• Molecular Weight: 510.73 g/mol
• Exact Mass: 510.20
• IUPAC Name: 6-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)hexanamide
• SMILES: CCOc1ccc(NC(=O)CCCCCN2C(=O)/C(=C/c3ccc(C(C)(C)C)cc3)SC2=S)cc1
• InChI: InChI=1S/C28H34N2O3S2/c1-5-33-23-16-14-22(15-17-23)29-25(31)9-7-6-8-18-30-26(32)24(35-27(30)34)19-20-10-12-21(13-11-20)28(2,3)4/h10-17,19H,5-9,18H2,1-4H3,(H,29,31)/b24-19-
• InChIKey: SHSQVYLWXGEVMN-CLCOLTQESA-N
• XLogP: 6.78
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.73
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)hexanamide?

The IUPAC name of 6-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)hexanamide (CID 16630976) is 6-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)hexanamide.

What is the SMILES notation for 6-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)hexanamide?

The canonical SMILES for 6-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)hexanamide is CCOc1ccc(NC(=O)CCCCCN2C(=O)/C(=C/c3ccc(C(C)(C)C)cc3)SC2=S)cc1.

What is the InChIKey of 6-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)hexanamide?

The InChIKey is SHSQVYLWXGEVMN-CLCOLTQESA-N. The full InChI is InChI=1S/C28H34N2O3S2/c1-5-33-23-16-14-22(15-17-23)29-25(31)9-7-6-8-18-30-26(32)24(35-27(30)34)19-20-10-12-21(13-11-20)28(2,3)4/h10-17,19H,5-9,18H2,1-4H3,(H,29,31)/b24-19-.

What are the key properties of 6-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)hexanamide?

6-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)hexanamide has a molecular weight of 510.73 g/mol, XLogP of 6.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)hexanamide is sourced from PubChem (CID 16630976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).