(2Z)-3-oxo-2-[[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]phenyl]methylidene]-1-benzofuran-7-carboxamide

C24H18F3N5O4S — CID 155552728

About (2Z)-3-oxo-2-[[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]phenyl]methylidene]-1-benzofuran-7-carboxamide

(2Z)-3-oxo-2-[[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]phenyl]methylidene]-1-benzofuran-7-carboxamide (PubChem CID 155552728) has the molecular formula C24H18F3N5O4S and a molecular weight of 529.50 g/mol. Its IUPAC name is (2Z)-3-oxo-2-[[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]phenyl]methylidene]-1-benzofuran-7-carboxamide.

Molecular Properties

• Compound Name: (2Z)-3-oxo-2-[[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]phenyl]methylidene]-1-benzofuran-7-carboxamide
• PubChem CID: 155552728
• Molecular Formula: C24H18F3N5O4S
• Molecular Weight: 529.50 g/mol
• Exact Mass: 529.10
• IUPAC Name: (2Z)-3-oxo-2-[[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]phenyl]methylidene]-1-benzofuran-7-carboxamide
• SMILES: NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCN(c4nnc(C(F)(F)F)s4)CC3)cc1)C2=O
• InChI: InChI=1S/C24H18F3N5O4S/c25-24(26,27)22-29-30-23(37-22)32-10-8-31(9-11-32)21(35)14-6-4-13(5-7-14)12-17-18(33)15-2-1-3-16(20(28)34)19(15)36-17/h1-7,12H,8-11H2,(H2,28,34)/b17-12-
• InChIKey: XJPJZNWCAKLHFB-ATVHPVEESA-N
• XLogP: 3.23
• TPSA: 118.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.50
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-oxo-2-[[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]phenyl]methylidene]-1-benzofuran-7-carboxamide?

The IUPAC name of (2Z)-3-oxo-2-[[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]phenyl]methylidene]-1-benzofuran-7-carboxamide (CID 155552728) is (2Z)-3-oxo-2-[[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]phenyl]methylidene]-1-benzofuran-7-carboxamide.

What is the SMILES notation for (2Z)-3-oxo-2-[[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]phenyl]methylidene]-1-benzofuran-7-carboxamide?

The canonical SMILES for (2Z)-3-oxo-2-[[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]phenyl]methylidene]-1-benzofuran-7-carboxamide is NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCN(c4nnc(C(F)(F)F)s4)CC3)cc1)C2=O.

What is the InChIKey of (2Z)-3-oxo-2-[[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]phenyl]methylidene]-1-benzofuran-7-carboxamide?

The InChIKey is XJPJZNWCAKLHFB-ATVHPVEESA-N. The full InChI is InChI=1S/C24H18F3N5O4S/c25-24(26,27)22-29-30-23(37-22)32-10-8-31(9-11-32)21(35)14-6-4-13(5-7-14)12-17-18(33)15-2-1-3-16(20(28)34)19(15)36-17/h1-7,12H,8-11H2,(H2,28,34)/b17-12-.

What are the key properties of (2Z)-3-oxo-2-[[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]phenyl]methylidene]-1-benzofuran-7-carboxamide?

(2Z)-3-oxo-2-[[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]phenyl]methylidene]-1-benzofuran-7-carboxamide has a molecular weight of 529.50 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-oxo-2-[[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]phenyl]methylidene]-1-benzofuran-7-carboxamide is sourced from PubChem (CID 155552728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).