5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one

C24H19F3N6O5S — CID 59353237

IUPAC5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1cc(Nc2ncc(-c3ccc4c(c3)C(=O)NS4(=O)=O)c(-n3nc(C(F)(F)F)cc3C)n2)cc(OC)c1
InChIInChI=1S/C24H19F3N6O5S/c1-12-6-20(24(25,26)27)31-33(12)21-18(13-4-5-19-17(7-13)22(34)32-39(19,35)36)11-28-23(30-21)29-14-8-15(37-2)10-16(9-14)38-3/h4-11H,1-3H3,(H,32,34)(H,28,29,30)
InChIKeyGZKNVGYGMMBUBJ-UHFFFAOYSA-N
MW560.51 g/mol
LogP3.85
Rot. Bonds6

About 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one

5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 59353237) has the molecular formula C24H19F3N6O5S and a molecular weight of 560.51 g/mol. Its IUPAC name is 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID59353237
Molecular FormulaC24H19F3N6O5S
Molecular Weight560.51 g/mol
Exact Mass560.11
IUPAC Name5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1cc(Nc2ncc(-c3ccc4c(c3)C(=O)NS4(=O)=O)c(-n3nc(C(F)(F)F)cc3C)n2)cc(OC)c1
InChIInChI=1S/C24H19F3N6O5S/c1-12-6-20(24(25,26)27)31-33(12)21-18(13-4-5-19-17(7-13)22(34)32-39(19,35)36)11-28-23(30-21)29-14-8-15(37-2)10-16(9-14)38-3/h4-11H,1-3H3,(H,32,34)(H,28,29,30)
InChIKeyGZKNVGYGMMBUBJ-UHFFFAOYSA-N
XLogP3.85
TPSA137.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.51
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 59353237) is 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one is COc1cc(Nc2ncc(-c3ccc4c(c3)C(=O)NS4(=O)=O)c(-n3nc(C(F)(F)F)cc3C)n2)cc(OC)c1.
What is the InChIKey of 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is GZKNVGYGMMBUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O5S/c1-12-6-20(24(25,26)27)31-33(12)21-18(13-4-5-19-17(7-13)22(34)32-39(19,35)36)11-28-23(30-21)29-14-8-15(37-2)10-16(9-14)38-3/h4-11H,1-3H3,(H,32,34)(H,28,29,30).
What are the key properties of 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one?
5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 560.51 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 59353237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).