N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

C25H24N4O5S2 — CID 19244367

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

N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 19244367) has the molecular formula C25H24N4O5S2 and a molecular weight of 524.62 g/mol. Its IUPAC name is N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• PubChem CID: 19244367
• Molecular Formula: C25H24N4O5S2
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.12
• IUPAC Name: N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• SMILES: COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3nonc3-c3ccc(OC)cc3C)C2=O)cc1
• InChI: InChI=1S/C25H24N4O5S2/c1-15-13-18(33-3)10-11-19(15)22-23(28-34-27-22)26-21(30)5-4-12-29-24(31)20(36-25(29)35)14-16-6-8-17(32-2)9-7-16/h6-11,13-14H,4-5,12H2,1-3H3,(H,26,28,30)/b20-14-
• InChIKey: XFPLCJCETVKQFL-ZHZULCJRSA-N
• XLogP: 4.68
• TPSA: 106.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The IUPAC name of N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 19244367) is N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

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

The canonical SMILES for N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3nonc3-c3ccc(OC)cc3C)C2=O)cc1.

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

The InChIKey is XFPLCJCETVKQFL-ZHZULCJRSA-N. The full InChI is InChI=1S/C25H24N4O5S2/c1-15-13-18(33-3)10-11-19(15)22-23(28-34-27-22)26-21(30)5-4-12-29-24(31)20(36-25(29)35)14-16-6-8-17(32-2)9-7-16/h6-11,13-14H,4-5,12H2,1-3H3,(H,26,28,30)/b20-14-.

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

N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 524.62 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 19244367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).