pent-3-yn-2-yl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]acetate

C27H22F3N3O5S — CID 57125809

About pent-3-yn-2-yl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]acetate

pent-3-yn-2-yl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]acetate (PubChem CID 57125809) has the molecular formula C27H22F3N3O5S and a molecular weight of 557.55 g/mol. Its IUPAC name is pent-3-yn-2-yl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]acetate.

Molecular Properties

• Compound Name: pent-3-yn-2-yl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]acetate
• PubChem CID: 57125809
• Molecular Formula: C27H22F3N3O5S
• Molecular Weight: 557.55 g/mol
• Exact Mass: 557.12
• IUPAC Name: pent-3-yn-2-yl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]acetate
• SMILES: CC#CC(C)OC(=O)COc1ccc(C)cc1-c1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12
• InChI: InChI=1S/C27H22F3N3O5S/c1-5-6-16(3)38-24(35)14-37-20-9-7-15(2)11-18(20)25-19-12-17(8-10-21(19)39-31-25)33-23(34)13-22(27(28,29)30)32(4)26(33)36/h7-13,16H,14H2,1-4H3
• InChIKey: YEHOJSVRYRQAMH-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 92.42 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.55
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pent-3-yn-2-yl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]acetate?

The IUPAC name of pent-3-yn-2-yl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]acetate (CID 57125809) is pent-3-yn-2-yl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]acetate.

What is the SMILES notation for pent-3-yn-2-yl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]acetate?

The canonical SMILES for pent-3-yn-2-yl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]acetate is CC#CC(C)OC(=O)COc1ccc(C)cc1-c1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12.

What is the InChIKey of pent-3-yn-2-yl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]acetate?

The InChIKey is YEHOJSVRYRQAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O5S/c1-5-6-16(3)38-24(35)14-37-20-9-7-15(2)11-18(20)25-19-12-17(8-10-21(19)39-31-25)33-23(34)13-22(27(28,29)30)32(4)26(33)36/h7-13,16H,14H2,1-4H3.

What are the key properties of pent-3-yn-2-yl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]acetate?

pent-3-yn-2-yl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]acetate has a molecular weight of 557.55 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for pent-3-yn-2-yl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]acetate is sourced from PubChem (CID 57125809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).