methyl 1-(3-ethenyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxylate

C26H20F3N3O5S — CID 163435822

About methyl 1-(3-ethenyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxylate

methyl 1-(3-ethenyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxylate (PubChem CID 163435822) has the molecular formula C26H20F3N3O5S and a molecular weight of 543.52 g/mol. Its IUPAC name is methyl 1-(3-ethenyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(3-ethenyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxylate
• PubChem CID: 163435822
• Molecular Formula: C26H20F3N3O5S
• Molecular Weight: 543.52 g/mol
• Exact Mass: 543.11
• IUPAC Name: methyl 1-(3-ethenyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxylate
• SMILES: C=Cn1c(=O)sc2cc(-n3cc(C(=O)OC)c(=O)n(C4CCCc5c4cccc5C(F)(F)F)c3=O)ccc21
• InChI: InChI=1S/C26H20F3N3O5S/c1-3-30-20-11-10-14(12-21(20)38-25(30)36)31-13-17(23(34)37-2)22(33)32(24(31)35)19-9-5-6-15-16(19)7-4-8-18(15)26(27,28)29/h3-4,7-8,10-13,19H,1,5-6,9H2,2H3
• InChIKey: AUJYZPFUQCDHIT-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 92.30 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.52
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-ethenyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxylate?

The IUPAC name of methyl 1-(3-ethenyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxylate (CID 163435822) is methyl 1-(3-ethenyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxylate.

What is the SMILES notation for methyl 1-(3-ethenyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxylate?

The canonical SMILES for methyl 1-(3-ethenyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxylate is C=Cn1c(=O)sc2cc(-n3cc(C(=O)OC)c(=O)n(C4CCCc5c4cccc5C(F)(F)F)c3=O)ccc21.

What is the InChIKey of methyl 1-(3-ethenyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxylate?

The InChIKey is AUJYZPFUQCDHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O5S/c1-3-30-20-11-10-14(12-21(20)38-25(30)36)31-13-17(23(34)37-2)22(33)32(24(31)35)19-9-5-6-15-16(19)7-4-8-18(15)26(27,28)29/h3-4,7-8,10-13,19H,1,5-6,9H2,2H3.

What are the key properties of methyl 1-(3-ethenyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxylate?

methyl 1-(3-ethenyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxylate has a molecular weight of 543.52 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(3-ethenyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 163435822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).