(6Z)-5-imino-6-[[1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrol-2-yl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C22H20F3N5O2S — CID 6057642

About (6Z)-5-imino-6-[[1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrol-2-yl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-5-imino-6-[[1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrol-2-yl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6057642) has the molecular formula C22H20F3N5O2S and a molecular weight of 475.50 g/mol. Its IUPAC name is (6Z)-5-imino-6-[[1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrol-2-yl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-5-imino-6-[[1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrol-2-yl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 6057642
• Molecular Formula: C22H20F3N5O2S
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.13
• IUPAC Name: (6Z)-5-imino-6-[[1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrol-2-yl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2cccn2CCOc2ccccc2C(C)C)/C(=O)N=C2SC(C(F)(F)F)=NN2/1
• InChI: InChI=1S/C22H20F3N5O2S/c1-13(2)15-7-3-4-8-17(15)32-11-10-29-9-5-6-14(29)12-16-18(26)30-21(27-19(16)31)33-20(28-30)22(23,24)25/h3-9,12-13,26H,10-11H2,1-2H3/b16-12-,26-18-
• InChIKey: RZTZBGGHDFXKPK-AQRRZUFUSA-N
• XLogP: 4.87
• TPSA: 83.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', '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 (6Z)-5-imino-6-[[1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrol-2-yl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-5-imino-6-[[1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrol-2-yl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 6057642) is (6Z)-5-imino-6-[[1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrol-2-yl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for (6Z)-5-imino-6-[[1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrol-2-yl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for (6Z)-5-imino-6-[[1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrol-2-yl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cccn2CCOc2ccccc2C(C)C)/C(=O)N=C2SC(C(F)(F)F)=NN2/1.

What is the InChIKey of (6Z)-5-imino-6-[[1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrol-2-yl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is RZTZBGGHDFXKPK-AQRRZUFUSA-N. The full InChI is InChI=1S/C22H20F3N5O2S/c1-13(2)15-7-3-4-8-17(15)32-11-10-29-9-5-6-14(29)12-16-18(26)30-21(27-19(16)31)33-20(28-30)22(23,24)25/h3-9,12-13,26H,10-11H2,1-2H3/b16-12-,26-18-.

What are the key properties of (6Z)-5-imino-6-[[1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrol-2-yl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

(6Z)-5-imino-6-[[1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrol-2-yl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 475.50 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-5-imino-6-[[1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrol-2-yl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6057642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).