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

C24H19F3N6O4S — CID 90843844

IUPAC5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-oxo-1,2-benzothiazol-3-one
SMILESCOc1cc(Nc2ncc(-c3ccc4c(c3)C(=O)NS4=O)c(-n3nc(C(F)(F)F)cc3C)n2)cc(OC)c1
InChIInChI=1S/C24H19F3N6O4S/c1-12-6-20(24(25,26)27)31-33(12)21-18(13-4-5-19-17(7-13)22(34)32-38(19)35)11-28-23(30-21)29-14-8-15(36-2)10-16(9-14)37-3/h4-11H,1-3H3,(H,32,34)(H,28,29,30)
InChIKeyNPLAHIZCUFSYHR-UHFFFAOYSA-N
MW544.52 g/mol
LogP4.18
Rot. Bonds6

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

5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-oxo-1,2-benzothiazol-3-one (PubChem CID 90843844) has the molecular formula C24H19F3N6O4S and a molecular weight of 544.52 g/mol. Its IUPAC name is 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-oxo-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-oxo-1,2-benzothiazol-3-one
PubChem CID90843844
Molecular FormulaC24H19F3N6O4S
Molecular Weight544.52 g/mol
Exact Mass544.11
IUPAC Name5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-oxo-1,2-benzothiazol-3-one
SMILESCOc1cc(Nc2ncc(-c3ccc4c(c3)C(=O)NS4=O)c(-n3nc(C(F)(F)F)cc3C)n2)cc(OC)c1
InChIInChI=1S/C24H19F3N6O4S/c1-12-6-20(24(25,26)27)31-33(12)21-18(13-4-5-19-17(7-13)22(34)32-38(19)35)11-28-23(30-21)29-14-8-15(36-2)10-16(9-14)37-3/h4-11H,1-3H3,(H,32,34)(H,28,29,30)
InChIKeyNPLAHIZCUFSYHR-UHFFFAOYSA-N
XLogP4.18
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.52
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-oxo-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-oxo-1,2-benzothiazol-3-one (CID 90843844) is 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-oxo-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-oxo-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-oxo-1,2-benzothiazol-3-one is COc1cc(Nc2ncc(-c3ccc4c(c3)C(=O)NS4=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-oxo-1,2-benzothiazol-3-one?
The InChIKey is NPLAHIZCUFSYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O4S/c1-12-6-20(24(25,26)27)31-33(12)21-18(13-4-5-19-17(7-13)22(34)32-38(19)35)11-28-23(30-21)29-14-8-15(36-2)10-16(9-14)37-3/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-oxo-1,2-benzothiazol-3-one?
5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1-oxo-1,2-benzothiazol-3-one has a molecular weight of 544.52 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-oxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 90843844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).