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

C23H17F3N6O5S — CID 59353956

IUPAC5-[2-(3,5-dimethoxyanilino)-4-[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(-n3ccc(C(F)(F)F)n3)n2)cc(OC)c1
InChIInChI=1S/C23H17F3N6O5S/c1-36-14-8-13(9-15(10-14)37-2)28-22-27-11-17(20(29-22)32-6-5-19(30-32)23(24,25)26)12-3-4-18-16(7-12)21(33)31-38(18,34)35/h3-11H,1-2H3,(H,31,33)(H,27,28,29)
InChIKeyUYAIZMJAOYWWAU-UHFFFAOYSA-N
MW546.49 g/mol
LogP3.54
Rot. Bonds6

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

5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 59353956) has the molecular formula C23H17F3N6O5S and a molecular weight of 546.49 g/mol. Its IUPAC name is 5-[2-(3,5-dimethoxyanilino)-4-[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-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID59353956
Molecular FormulaC23H17F3N6O5S
Molecular Weight546.49 g/mol
Exact Mass546.09
IUPAC Name5-[2-(3,5-dimethoxyanilino)-4-[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(-n3ccc(C(F)(F)F)n3)n2)cc(OC)c1
InChIInChI=1S/C23H17F3N6O5S/c1-36-14-8-13(9-15(10-14)37-2)28-22-27-11-17(20(29-22)32-6-5-19(30-32)23(24,25)26)12-3-4-18-16(7-12)21(33)31-38(18,34)35/h3-11H,1-2H3,(H,31,33)(H,27,28,29)
InChIKeyUYAIZMJAOYWWAU-UHFFFAOYSA-N
XLogP3.54
TPSA137.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.49
LogP ≤ 53.54
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-[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-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 59353956) is 5-[2-(3,5-dimethoxyanilino)-4-[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-[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-[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(-n3ccc(C(F)(F)F)n3)n2)cc(OC)c1.
What is the InChIKey of 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is UYAIZMJAOYWWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N6O5S/c1-36-14-8-13(9-15(10-14)37-2)28-22-27-11-17(20(29-22)32-6-5-19(30-32)23(24,25)26)12-3-4-18-16(7-12)21(33)31-38(18,34)35/h3-11H,1-2H3,(H,31,33)(H,27,28,29).
What are the key properties of 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one?
5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 546.49 g/mol, XLogP of 3.54, 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-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 59353956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).