4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide

C21H24N4O3S3 — CID 2906586

About 4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide

4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 2906586) has the molecular formula C21H24N4O3S3 and a molecular weight of 476.65 g/mol. Its IUPAC name is 4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
• PubChem CID: 2906586
• Molecular Formula: C21H24N4O3S3
• Molecular Weight: 476.65 g/mol
• Exact Mass: 476.10
• IUPAC Name: 4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
• SMILES: COc1cccc(C=C2SC(=S)N(CCCC(=O)Nc3nnc(CC(C)C)s3)C2=O)c1
• InChI: InChI=1S/C21H24N4O3S3/c1-13(2)10-18-23-24-20(31-18)22-17(26)8-5-9-25-19(27)16(30-21(25)29)12-14-6-4-7-15(11-14)28-3/h4,6-7,11-13H,5,8-10H2,1-3H3,(H,22,24,26)
• InChIKey: QHJRZLKUTVTDBS-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.65
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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 4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide?

The IUPAC name of 4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 2906586) is 4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide.

What is the SMILES notation for 4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide?

The canonical SMILES for 4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide is COc1cccc(C=C2SC(=S)N(CCCC(=O)Nc3nnc(CC(C)C)s3)C2=O)c1.

What is the InChIKey of 4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide?

The InChIKey is QHJRZLKUTVTDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S3/c1-13(2)10-18-23-24-20(31-18)22-17(26)8-5-9-25-19(27)16(30-21(25)29)12-14-6-4-7-15(11-14)28-3/h4,6-7,11-13H,5,8-10H2,1-3H3,(H,22,24,26).

What are the key properties of 4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide?

4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 476.65 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 2906586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).