(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C17H12F3N3O3S — CID 8935555

About (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 8935555) has the molecular formula C17H12F3N3O3S and a molecular weight of 395.36 g/mol. Its IUPAC name is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
• PubChem CID: 8935555
• Molecular Formula: C17H12F3N3O3S
• Molecular Weight: 395.36 g/mol
• Exact Mass: 395.06
• IUPAC Name: (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
• SMILES: Cc1cc(=O)n2nc(COC(=O)/C=C/c3ccc(C(F)(F)F)cc3)sc2n1
• InChI: InChI=1S/C17H12F3N3O3S/c1-10-8-14(24)23-16(21-10)27-13(22-23)9-26-15(25)7-4-11-2-5-12(6-3-11)17(18,19)20/h2-8H,9H2,1H3/b7-4+
• InChIKey: KEDITBSZSYRKFO-QPJJXVBHSA-N
• XLogP: 3.23
• TPSA: 73.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.36
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?

The IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 8935555) is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

What is the SMILES notation for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?

The canonical SMILES for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is Cc1cc(=O)n2nc(COC(=O)/C=C/c3ccc(C(F)(F)F)cc3)sc2n1.

What is the InChIKey of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?

The InChIKey is KEDITBSZSYRKFO-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H12F3N3O3S/c1-10-8-14(24)23-16(21-10)27-13(22-23)9-26-15(25)7-4-11-2-5-12(6-3-11)17(18,19)20/h2-8H,9H2,1H3/b7-4+.

What are the key properties of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 395.36 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 8935555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).