N-[[5-[(3,5-dioxothiolan-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]cyclopropanecarboxamide

C25H19FN4O4S2 — CID 118376084

About N-[[5-[(3,5-dioxothiolan-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]cyclopropanecarboxamide

N-[[5-[(3,5-dioxothiolan-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]cyclopropanecarboxamide (PubChem CID 118376084) has the molecular formula C25H19FN4O4S2 and a molecular weight of 522.58 g/mol. Its IUPAC name is N-[[5-[(3,5-dioxothiolan-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[[5-[(3,5-dioxothiolan-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]cyclopropanecarboxamide
• PubChem CID: 118376084
• Molecular Formula: C25H19FN4O4S2
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.08
• IUPAC Name: N-[[5-[(3,5-dioxothiolan-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]cyclopropanecarboxamide
• SMILES: O=C1CC(=O)C(Cc2nnc(C(NC(=O)C3CC3)c3nc4c(F)cc(-c5ccccc5)cc4s3)o2)S1
• InChI: InChI=1S/C25H19FN4O4S2/c26-15-8-14(12-4-2-1-3-5-12)9-18-21(15)28-25(36-18)22(27-23(33)13-6-7-13)24-30-29-19(34-24)11-17-16(31)10-20(32)35-17/h1-5,8-9,13,17,22H,6-7,10-11H2,(H,27,33)
• InChIKey: XHDWSOYPGFFPFS-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 115.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(3,5-dioxothiolan-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]cyclopropanecarboxamide?

The IUPAC name of N-[[5-[(3,5-dioxothiolan-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]cyclopropanecarboxamide (CID 118376084) is N-[[5-[(3,5-dioxothiolan-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[[5-[(3,5-dioxothiolan-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]cyclopropanecarboxamide?

The canonical SMILES for N-[[5-[(3,5-dioxothiolan-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]cyclopropanecarboxamide is O=C1CC(=O)C(Cc2nnc(C(NC(=O)C3CC3)c3nc4c(F)cc(-c5ccccc5)cc4s3)o2)S1.

What is the InChIKey of N-[[5-[(3,5-dioxothiolan-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]cyclopropanecarboxamide?

The InChIKey is XHDWSOYPGFFPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O4S2/c26-15-8-14(12-4-2-1-3-5-12)9-18-21(15)28-25(36-18)22(27-23(33)13-6-7-13)24-30-29-19(34-24)11-17-16(31)10-20(32)35-17/h1-5,8-9,13,17,22H,6-7,10-11H2,(H,27,33).

What are the key properties of N-[[5-[(3,5-dioxothiolan-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]cyclopropanecarboxamide?

N-[[5-[(3,5-dioxothiolan-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]cyclopropanecarboxamide has a molecular weight of 522.58 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[(3,5-dioxothiolan-2-yl)methyl]-1,3,4-oxadiazol-2-yl]-(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]cyclopropanecarboxamide is sourced from PubChem (CID 118376084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).