7-[5-[2-(2,4-difluorophenyl)-2-oxoethoxy]-1,3-dimethylpyrazole-4-carbonyl]-1,3,3-trimethyl-2,2-dioxo-2λ6,1-benzothiazin-4-one

C25H23F2N3O6S — CID 178078554

IUPAC7-[5-[2-(2,4-difluorophenyl)-2-oxoethoxy]-1,3-dimethylpyrazole-4-carbonyl]-1,3,3-trimethyl-2,2-dioxo-2λ6,1-benzothiazin-4-one
SMILESCc1nn(C)c(OCC(=O)c2ccc(F)cc2F)c1C(=O)c1ccc2c(c1)N(C)S(=O)(=O)C(C)(C)C2=O
InChIInChI=1S/C25H23F2N3O6S/c1-13-21(24(29(4)28-13)36-12-20(31)16-9-7-15(26)11-18(16)27)22(32)14-6-8-17-19(10-14)30(5)37(34,35)25(2,3)23(17)33/h6-11H,12H2,1-5H3
InChIKeyZIPZVMUHNNAOHP-UHFFFAOYSA-N
MW531.54 g/mol
LogP3.24
Rot. Bonds6

About 7-[5-[2-(2,4-difluorophenyl)-2-oxoethoxy]-1,3-dimethylpyrazole-4-carbonyl]-1,3,3-trimethyl-2,2-dioxo-2λ6,1-benzothiazin-4-one

7-[5-[2-(2,4-difluorophenyl)-2-oxoethoxy]-1,3-dimethylpyrazole-4-carbonyl]-1,3,3-trimethyl-2,2-dioxo-2λ6,1-benzothiazin-4-one (PubChem CID 178078554) has the molecular formula C25H23F2N3O6S and a molecular weight of 531.54 g/mol. Its IUPAC name is 7-[5-[2-(2,4-difluorophenyl)-2-oxoethoxy]-1,3-dimethylpyrazole-4-carbonyl]-1,3,3-trimethyl-2,2-dioxo-2λ6,1-benzothiazin-4-one.

Molecular Properties

Compound Name7-[5-[2-(2,4-difluorophenyl)-2-oxoethoxy]-1,3-dimethylpyrazole-4-carbonyl]-1,3,3-trimethyl-2,2-dioxo-2λ6,1-benzothiazin-4-one
PubChem CID178078554
Molecular FormulaC25H23F2N3O6S
Molecular Weight531.54 g/mol
Exact Mass531.13
IUPAC Name7-[5-[2-(2,4-difluorophenyl)-2-oxoethoxy]-1,3-dimethylpyrazole-4-carbonyl]-1,3,3-trimethyl-2,2-dioxo-2λ6,1-benzothiazin-4-one
SMILESCc1nn(C)c(OCC(=O)c2ccc(F)cc2F)c1C(=O)c1ccc2c(c1)N(C)S(=O)(=O)C(C)(C)C2=O
InChIInChI=1S/C25H23F2N3O6S/c1-13-21(24(29(4)28-13)36-12-20(31)16-9-7-15(26)11-18(16)27)22(32)14-6-8-17-19(10-14)30(5)37(34,35)25(2,3)23(17)33/h6-11H,12H2,1-5H3
InChIKeyZIPZVMUHNNAOHP-UHFFFAOYSA-N
XLogP3.24
TPSA115.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.54
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[2-(2,4-difluorophenyl)-2-oxoethoxy]-1,3-dimethylpyrazole-4-carbonyl]-1,3,3-trimethyl-2,2-dioxo-2λ6,1-benzothiazin-4-one?
The IUPAC name of 7-[5-[2-(2,4-difluorophenyl)-2-oxoethoxy]-1,3-dimethylpyrazole-4-carbonyl]-1,3,3-trimethyl-2,2-dioxo-2λ6,1-benzothiazin-4-one (CID 178078554) is 7-[5-[2-(2,4-difluorophenyl)-2-oxoethoxy]-1,3-dimethylpyrazole-4-carbonyl]-1,3,3-trimethyl-2,2-dioxo-2λ6,1-benzothiazin-4-one.
What is the SMILES notation for 7-[5-[2-(2,4-difluorophenyl)-2-oxoethoxy]-1,3-dimethylpyrazole-4-carbonyl]-1,3,3-trimethyl-2,2-dioxo-2λ6,1-benzothiazin-4-one?
The canonical SMILES for 7-[5-[2-(2,4-difluorophenyl)-2-oxoethoxy]-1,3-dimethylpyrazole-4-carbonyl]-1,3,3-trimethyl-2,2-dioxo-2λ6,1-benzothiazin-4-one is Cc1nn(C)c(OCC(=O)c2ccc(F)cc2F)c1C(=O)c1ccc2c(c1)N(C)S(=O)(=O)C(C)(C)C2=O.
What is the InChIKey of 7-[5-[2-(2,4-difluorophenyl)-2-oxoethoxy]-1,3-dimethylpyrazole-4-carbonyl]-1,3,3-trimethyl-2,2-dioxo-2λ6,1-benzothiazin-4-one?
The InChIKey is ZIPZVMUHNNAOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O6S/c1-13-21(24(29(4)28-13)36-12-20(31)16-9-7-15(26)11-18(16)27)22(32)14-6-8-17-19(10-14)30(5)37(34,35)25(2,3)23(17)33/h6-11H,12H2,1-5H3.
What are the key properties of 7-[5-[2-(2,4-difluorophenyl)-2-oxoethoxy]-1,3-dimethylpyrazole-4-carbonyl]-1,3,3-trimethyl-2,2-dioxo-2λ6,1-benzothiazin-4-one?
7-[5-[2-(2,4-difluorophenyl)-2-oxoethoxy]-1,3-dimethylpyrazole-4-carbonyl]-1,3,3-trimethyl-2,2-dioxo-2λ6,1-benzothiazin-4-one has a molecular weight of 531.54 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[2-(2,4-difluorophenyl)-2-oxoethoxy]-1,3-dimethylpyrazole-4-carbonyl]-1,3,3-trimethyl-2,2-dioxo-2λ6,1-benzothiazin-4-one is sourced from PubChem (CID 178078554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).