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

C21H20N2O4S2 — CID 4756839

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

N-(4-hydroxyphenyl)-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 4756839) has the molecular formula C21H20N2O4S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-(4-hydroxyphenyl)-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• PubChem CID: 4756839
• Molecular Formula: C21H20N2O4S2
• Molecular Weight: 428.54 g/mol
• Exact Mass: 428.09
• IUPAC Name: N-(4-hydroxyphenyl)-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• SMILES: COc1cccc(C=C2SC(=S)N(CCCC(=O)Nc3ccc(O)cc3)C2=O)c1
• InChI: InChI=1S/C21H20N2O4S2/c1-27-17-5-2-4-14(12-17)13-18-20(26)23(21(28)29-18)11-3-6-19(25)22-15-7-9-16(24)10-8-15/h2,4-5,7-10,12-13,24H,3,6,11H2,1H3,(H,22,25)
• InChIKey: CATWVFDOLPIGPR-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.54
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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 N-(4-hydroxyphenyl)-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The IUPAC name of N-(4-hydroxyphenyl)-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 4756839) is N-(4-hydroxyphenyl)-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

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

The canonical SMILES for N-(4-hydroxyphenyl)-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is COc1cccc(C=C2SC(=S)N(CCCC(=O)Nc3ccc(O)cc3)C2=O)c1.

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

The InChIKey is CATWVFDOLPIGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S2/c1-27-17-5-2-4-14(12-17)13-18-20(26)23(21(28)29-18)11-3-6-19(25)22-15-7-9-16(24)10-8-15/h2,4-5,7-10,12-13,24H,3,6,11H2,1H3,(H,22,25).

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

N-(4-hydroxyphenyl)-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 428.54 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-hydroxyphenyl)-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 4756839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).