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

C24H20F3N5O5S — CID 46254118

About N-[4-[2-[4-[(E)-[5-imino-7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenoxy]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]-2-methoxyphenoxy]ethoxy]phenyl]acetamide (PubChem CID 46254118) has the molecular formula C24H20F3N5O5S and a molecular weight of 547.52 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]-2-methoxyphenoxy]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]-2-methoxyphenoxy]ethoxy]phenyl]acetamide
• PubChem CID: 46254118
• Molecular Formula: C24H20F3N5O5S
• Molecular Weight: 547.52 g/mol
• Exact Mass: 547.11
• IUPAC Name: N-[4-[2-[4-[(E)-[5-imino-7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenoxy]ethoxy]phenyl]acetamide
• SMILES: [H]/N=C1C(=C\c2ccc(OCCOc3ccc(NC(C)=O)cc3)c(OC)c2)/C(=O)N=C2SC(C(F)(F)F)=NN2/1
• InChI: InChI=1S/C24H20F3N5O5S/c1-13(33)29-15-4-6-16(7-5-15)36-9-10-37-18-8-3-14(12-19(18)35-2)11-17-20(28)32-23(30-21(17)34)38-22(31-32)24(25,26)27/h3-8,11-12,28H,9-10H2,1-2H3,(H,29,33)/b17-11+,28-20-
• InChIKey: HMAGAMRBRWILJE-KPQPQSLGSA-N
• XLogP: 4.29
• TPSA: 125.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.52
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-2-methoxyphenoxy]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]-2-methoxyphenoxy]ethoxy]phenyl]acetamide (CID 46254118) is N-[4-[2-[4-[(E)-[5-imino-7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenoxy]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]-2-methoxyphenoxy]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]-2-methoxyphenoxy]ethoxy]phenyl]acetamide is [H]/N=C1C(=C\c2ccc(OCCOc3ccc(NC(C)=O)cc3)c(OC)c2)/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]-2-methoxyphenoxy]ethoxy]phenyl]acetamide?

The InChIKey is HMAGAMRBRWILJE-KPQPQSLGSA-N. The full InChI is InChI=1S/C24H20F3N5O5S/c1-13(33)29-15-4-6-16(7-5-15)36-9-10-37-18-8-3-14(12-19(18)35-2)11-17-20(28)32-23(30-21(17)34)38-22(31-32)24(25,26)27/h3-8,11-12,28H,9-10H2,1-2H3,(H,29,33)/b17-11+,28-20-.

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]-2-methoxyphenoxy]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]-2-methoxyphenoxy]ethoxy]phenyl]acetamide has a molecular weight of 547.52 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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]-2-methoxyphenoxy]ethoxy]phenyl]acetamide is sourced from PubChem (CID 46254118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).