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

C22H17F3N4O6S2 — CID 22119994

IUPAC2-[2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-N-methylsulfonylacetamide
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(-c4ccccc4OCC(=O)NS(C)(=O)=O)c3c2)c1=O
InChIInChI=1S/C22H17F3N4O6S2/c1-28-17(22(23,24)25)10-19(31)29(21(28)32)12-7-8-16-14(9-12)20(26-36-16)13-5-3-4-6-15(13)35-11-18(30)27-37(2,33)34/h3-10H,11H2,1-2H3,(H,27,30)
InChIKeyJJXGAVCNGRXTGC-UHFFFAOYSA-N
MW554.53 g/mol
LogP2.29
Rot. Bonds6

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

2-[2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-N-methylsulfonylacetamide (PubChem CID 22119994) has the molecular formula C22H17F3N4O6S2 and a molecular weight of 554.53 g/mol. Its IUPAC name is 2-[2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-N-methylsulfonylacetamide.

Molecular Properties

Compound Name2-[2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-N-methylsulfonylacetamide
PubChem CID22119994
Molecular FormulaC22H17F3N4O6S2
Molecular Weight554.53 g/mol
Exact Mass554.05
IUPAC Name2-[2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-N-methylsulfonylacetamide
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(-c4ccccc4OCC(=O)NS(C)(=O)=O)c3c2)c1=O
InChIInChI=1S/C22H17F3N4O6S2/c1-28-17(22(23,24)25)10-19(31)29(21(28)32)12-7-8-16-14(9-12)20(26-36-16)13-5-3-4-6-15(13)35-11-18(30)27-37(2,33)34/h3-10H,11H2,1-2H3,(H,27,30)
InChIKeyJJXGAVCNGRXTGC-UHFFFAOYSA-N
XLogP2.29
TPSA129.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.53
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-N-methylsulfonylacetamide?
The IUPAC name of 2-[2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-N-methylsulfonylacetamide (CID 22119994) is 2-[2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-N-methylsulfonylacetamide.
What is the SMILES notation for 2-[2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-N-methylsulfonylacetamide?
The canonical SMILES for 2-[2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-N-methylsulfonylacetamide is Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(-c4ccccc4OCC(=O)NS(C)(=O)=O)c3c2)c1=O.
What is the InChIKey of 2-[2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-N-methylsulfonylacetamide?
The InChIKey is JJXGAVCNGRXTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O6S2/c1-28-17(22(23,24)25)10-19(31)29(21(28)32)12-7-8-16-14(9-12)20(26-36-16)13-5-3-4-6-15(13)35-11-18(30)27-37(2,33)34/h3-10H,11H2,1-2H3,(H,27,30).
What are the key properties of 2-[2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-N-methylsulfonylacetamide?
2-[2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-N-methylsulfonylacetamide has a molecular weight of 554.53 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]-N-methylsulfonylacetamide is sourced from PubChem (CID 22119994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).