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

C24H21FN4O3S2 — CID 19244810

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

N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 19244810) has the molecular formula C24H21FN4O3S2 and a molecular weight of 496.59 g/mol. Its IUPAC name is N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• PubChem CID: 19244810
• Molecular Formula: C24H21FN4O3S2
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.10
• IUPAC Name: N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• SMILES: Cc1ccc(C)c(-c2nonc2NC(=O)CCCN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)c1
• InChI: InChI=1S/C24H21FN4O3S2/c1-14-5-6-15(2)18(12-14)21-22(28-32-27-21)26-20(30)4-3-11-29-23(31)19(34-24(29)33)13-16-7-9-17(25)10-8-16/h5-10,12-13H,3-4,11H2,1-2H3,(H,26,28,30)/b19-13-
• InChIKey: IMPBMFRPYPIQHA-UYRXBGFRSA-N
• XLogP: 5.11
• TPSA: 88.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	5.11
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The IUPAC name of N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 19244810) is N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

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

The canonical SMILES for N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is Cc1ccc(C)c(-c2nonc2NC(=O)CCCN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)c1.

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

The InChIKey is IMPBMFRPYPIQHA-UYRXBGFRSA-N. The full InChI is InChI=1S/C24H21FN4O3S2/c1-14-5-6-15(2)18(12-14)21-22(28-32-27-21)26-20(30)4-3-11-29-23(31)19(34-24(29)33)13-16-7-9-17(25)10-8-16/h5-10,12-13H,3-4,11H2,1-2H3,(H,26,28,30)/b19-13-.

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

N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 496.59 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 19244810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).