prop-2-yn-1-ol;prop-2-ynyl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate

C29H24F3N3O6S — CID 54226915

About prop-2-yn-1-ol;prop-2-ynyl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate

prop-2-yn-1-ol;prop-2-ynyl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate (PubChem CID 54226915) has the molecular formula C29H24F3N3O6S and a molecular weight of 599.59 g/mol. Its IUPAC name is prop-2-yn-1-ol;prop-2-ynyl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate.

Molecular Properties

• Compound Name: prop-2-yn-1-ol;prop-2-ynyl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate
• PubChem CID: 54226915
• Molecular Formula: C29H24F3N3O6S
• Molecular Weight: 599.59 g/mol
• Exact Mass: 599.13
• IUPAC Name: prop-2-yn-1-ol;prop-2-ynyl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate
• SMILES: C#CCO.C#CCOC(=O)C(C)Oc1ccc(C)cc1-c1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12
• InChI: InChI=1S/C26H20F3N3O5S.C3H4O/c1-5-10-36-24(34)15(3)37-19-8-6-14(2)11-17(19)23-18-12-16(7-9-20(18)38-30-23)32-22(33)13-21(26(27,28)29)31(4)25(32)35;1-2-3-4/h1,6-9,11-13,15H,10H2,2-4H3;1,4H,3H2
• InChIKey: QGMGMSOOYFMSKO-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 112.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.59
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-yn-1-ol;prop-2-ynyl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate?

The IUPAC name of prop-2-yn-1-ol;prop-2-ynyl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate (CID 54226915) is prop-2-yn-1-ol;prop-2-ynyl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate.

What is the SMILES notation for prop-2-yn-1-ol;prop-2-ynyl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate?

The canonical SMILES for prop-2-yn-1-ol;prop-2-ynyl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate is C#CCO.C#CCOC(=O)C(C)Oc1ccc(C)cc1-c1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12.

What is the InChIKey of prop-2-yn-1-ol;prop-2-ynyl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate?

The InChIKey is QGMGMSOOYFMSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O5S.C3H4O/c1-5-10-36-24(34)15(3)37-19-8-6-14(2)11-17(19)23-18-12-16(7-9-20(18)38-30-23)32-22(33)13-21(26(27,28)29)31(4)25(32)35;1-2-3-4/h1,6-9,11-13,15H,10H2,2-4H3;1,4H,3H2.

What are the key properties of prop-2-yn-1-ol;prop-2-ynyl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate?

prop-2-yn-1-ol;prop-2-ynyl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate has a molecular weight of 599.59 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-yn-1-ol;prop-2-ynyl 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanoate is sourced from PubChem (CID 54226915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).