6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]hexanamide

C28H29N3O3S3 — CID 3109910

About 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]hexanamide

6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]hexanamide (PubChem CID 3109910) has the molecular formula C28H29N3O3S3 and a molecular weight of 551.76 g/mol. Its IUPAC name is 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]hexanamide.

Molecular Properties

• Compound Name: 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]hexanamide
• PubChem CID: 3109910
• Molecular Formula: C28H29N3O3S3
• Molecular Weight: 551.76 g/mol
• Exact Mass: 551.14
• IUPAC Name: 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]hexanamide
• SMILES: COc1ccc(C=C2SC(=S)N(CCCCCC(=O)Nc3ncc(Cc4cccc(C)c4)s3)C2=O)cc1
• InChI: InChI=1S/C28H29N3O3S3/c1-19-7-6-8-21(15-19)16-23-18-29-27(36-23)30-25(32)9-4-3-5-14-31-26(33)24(37-28(31)35)17-20-10-12-22(34-2)13-11-20/h6-8,10-13,15,17-18H,3-5,9,14,16H2,1-2H3,(H,29,30,32)
• InChIKey: VJPAUCDDGKGXHY-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.76
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]hexanamide?

The IUPAC name of 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]hexanamide (CID 3109910) is 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]hexanamide.

What is the SMILES notation for 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]hexanamide?

The canonical SMILES for 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]hexanamide is COc1ccc(C=C2SC(=S)N(CCCCCC(=O)Nc3ncc(Cc4cccc(C)c4)s3)C2=O)cc1.

What is the InChIKey of 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]hexanamide?

The InChIKey is VJPAUCDDGKGXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S3/c1-19-7-6-8-21(15-19)16-23-18-29-27(36-23)30-25(32)9-4-3-5-14-31-26(33)24(37-28(31)35)17-20-10-12-22(34-2)13-11-20/h6-8,10-13,15,17-18H,3-5,9,14,16H2,1-2H3,(H,29,30,32).

What are the key properties of 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]hexanamide?

6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]hexanamide has a molecular weight of 551.76 g/mol, XLogP of 6.45, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]hexanamide is sourced from PubChem (CID 3109910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).