N-[4-[2-[4-[(E)-[5-imino-7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenoxy]ethoxy]phenyl]acetamide

C23H18F3N5O4S — CID 46254117

About N-[4-[2-[4-[(E)-[5-imino-7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenoxy]ethoxy]phenyl]acetamide

N-[4-[2-[4-[(E)-[5-imino-7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenoxy]ethoxy]phenyl]acetamide (PubChem CID 46254117) has the molecular formula C23H18F3N5O4S and a molecular weight of 517.49 g/mol. Its IUPAC name is N-[4-[2-[4-[(E)-[5-imino-7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenoxy]ethoxy]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-[(E)-[5-imino-7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenoxy]ethoxy]phenyl]acetamide
• PubChem CID: 46254117
• Molecular Formula: C23H18F3N5O4S
• Molecular Weight: 517.49 g/mol
• Exact Mass: 517.10
• IUPAC Name: N-[4-[2-[4-[(E)-[5-imino-7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenoxy]ethoxy]phenyl]acetamide
• SMILES: [H]/N=C1C(=C\c2ccc(OCCOc3ccc(NC(C)=O)cc3)cc2)/C(=O)N=C2SC(C(F)(F)F)=NN2/1
• InChI: InChI=1S/C23H18F3N5O4S/c1-13(32)28-15-4-8-17(9-5-15)35-11-10-34-16-6-2-14(3-7-16)12-18-19(27)31-22(29-20(18)33)36-21(30-31)23(24,25)26/h2-9,12,27H,10-11H2,1H3,(H,28,32)/b18-12+,27-19-
• InChIKey: SGAJUJUIXHEJRN-YAWYFBLUSA-N
• XLogP: 4.28
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.49
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[(E)-[5-imino-7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenoxy]ethoxy]phenyl]acetamide?

The IUPAC name of N-[4-[2-[4-[(E)-[5-imino-7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenoxy]ethoxy]phenyl]acetamide (CID 46254117) is N-[4-[2-[4-[(E)-[5-imino-7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenoxy]ethoxy]phenyl]acetamide.

What is the SMILES notation for N-[4-[2-[4-[(E)-[5-imino-7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenoxy]ethoxy]phenyl]acetamide?

The canonical SMILES for N-[4-[2-[4-[(E)-[5-imino-7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenoxy]ethoxy]phenyl]acetamide is [H]/N=C1C(=C\c2ccc(OCCOc3ccc(NC(C)=O)cc3)cc2)/C(=O)N=C2SC(C(F)(F)F)=NN2/1.

What is the InChIKey of N-[4-[2-[4-[(E)-[5-imino-7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenoxy]ethoxy]phenyl]acetamide?

The InChIKey is SGAJUJUIXHEJRN-YAWYFBLUSA-N. The full InChI is InChI=1S/C23H18F3N5O4S/c1-13(32)28-15-4-8-17(9-5-15)35-11-10-34-16-6-2-14(3-7-16)12-18-19(27)31-22(29-20(18)33)36-21(30-31)23(24,25)26/h2-9,12,27H,10-11H2,1H3,(H,28,32)/b18-12+,27-19-.

What are the key properties of N-[4-[2-[4-[(E)-[5-imino-7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenoxy]ethoxy]phenyl]acetamide?

N-[4-[2-[4-[(E)-[5-imino-7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenoxy]ethoxy]phenyl]acetamide has a molecular weight of 517.49 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-[(E)-[5-imino-7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenoxy]ethoxy]phenyl]acetamide is sourced from PubChem (CID 46254117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).