2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-N-[(E)-2-phenylethenyl]sulfonylacetamide

C30H23F3N4O6S2 — CID 70342652

About 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-N-[(E)-2-phenylethenyl]sulfonylacetamide

2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-N-[(E)-2-phenylethenyl]sulfonylacetamide (PubChem CID 70342652) has the molecular formula C30H23F3N4O6S2 and a molecular weight of 656.66 g/mol. Its IUPAC name is 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-N-[(E)-2-phenylethenyl]sulfonylacetamide.

Molecular Properties

• Compound Name: 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-N-[(E)-2-phenylethenyl]sulfonylacetamide
• PubChem CID: 70342652
• Molecular Formula: C30H23F3N4O6S2
• Molecular Weight: 656.66 g/mol
• Exact Mass: 656.10
• IUPAC Name: 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-N-[(E)-2-phenylethenyl]sulfonylacetamide
• SMILES: Cc1ccc(OCC(=O)NS(=O)(=O)/C=C/c2ccccc2)c(-c2nsc3ccc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)cc23)c1
• InChI: InChI=1S/C30H23F3N4O6S2/c1-18-8-10-23(43-17-26(38)35-45(41,42)13-12-19-6-4-3-5-7-19)21(14-18)28-22-15-20(9-11-24(22)44-34-28)37-27(39)16-25(30(31,32)33)36(2)29(37)40/h3-16H,17H2,1-2H3,(H,35,38)/b13-12+
• InChIKey: GDBJKJMJUSMADM-OUKQBFOZSA-N
• XLogP: 4.64
• TPSA: 129.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.66
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-N-[(E)-2-phenylethenyl]sulfonylacetamide?

The IUPAC name of 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-N-[(E)-2-phenylethenyl]sulfonylacetamide (CID 70342652) is 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-N-[(E)-2-phenylethenyl]sulfonylacetamide.

What is the SMILES notation for 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-N-[(E)-2-phenylethenyl]sulfonylacetamide?

The canonical SMILES for 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-N-[(E)-2-phenylethenyl]sulfonylacetamide is Cc1ccc(OCC(=O)NS(=O)(=O)/C=C/c2ccccc2)c(-c2nsc3ccc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)cc23)c1.

What is the InChIKey of 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-N-[(E)-2-phenylethenyl]sulfonylacetamide?

The InChIKey is GDBJKJMJUSMADM-OUKQBFOZSA-N. The full InChI is InChI=1S/C30H23F3N4O6S2/c1-18-8-10-23(43-17-26(38)35-45(41,42)13-12-19-6-4-3-5-7-19)21(14-18)28-22-15-20(9-11-24(22)44-34-28)37-27(39)16-25(30(31,32)33)36(2)29(37)40/h3-16H,17H2,1-2H3,(H,35,38)/b13-12+.

What are the key properties of 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-N-[(E)-2-phenylethenyl]sulfonylacetamide?

2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-N-[(E)-2-phenylethenyl]sulfonylacetamide has a molecular weight of 656.66 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-methyl-2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-N-[(E)-2-phenylethenyl]sulfonylacetamide is sourced from PubChem (CID 70342652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).