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

C25H24FN3O6S — CID 178078548

IUPAC7-[5-[2-(2-fluorophenyl)-2-oxoethoxy]-1,3-dimethylpyrazole-4-carbonyl]-1,3,3-trimethyl-2,2-dioxo-2λ6,1-benzothiazin-4-one
SMILESCc1nn(C)c(OCC(=O)c2ccccc2F)c1C(=O)c1ccc2c(c1)N(C)S(=O)(=O)C(C)(C)C2=O
InChIInChI=1S/C25H24FN3O6S/c1-14-21(24(28(4)27-14)35-13-20(30)16-8-6-7-9-18(16)26)22(31)15-10-11-17-19(12-15)29(5)36(33,34)25(2,3)23(17)32/h6-12H,13H2,1-5H3
InChIKeyRREDDUBUJXCWOX-UHFFFAOYSA-N
MW513.55 g/mol
LogP3.10
Rot. Bonds6

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

7-[5-[2-(2-fluorophenyl)-2-oxoethoxy]-1,3-dimethylpyrazole-4-carbonyl]-1,3,3-trimethyl-2,2-dioxo-2λ6,1-benzothiazin-4-one (PubChem CID 178078548) has the molecular formula C25H24FN3O6S and a molecular weight of 513.55 g/mol. Its IUPAC name is 7-[5-[2-(2-fluorophenyl)-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-fluorophenyl)-2-oxoethoxy]-1,3-dimethylpyrazole-4-carbonyl]-1,3,3-trimethyl-2,2-dioxo-2λ6,1-benzothiazin-4-one
PubChem CID178078548
Molecular FormulaC25H24FN3O6S
Molecular Weight513.55 g/mol
Exact Mass513.14
IUPAC Name7-[5-[2-(2-fluorophenyl)-2-oxoethoxy]-1,3-dimethylpyrazole-4-carbonyl]-1,3,3-trimethyl-2,2-dioxo-2λ6,1-benzothiazin-4-one
SMILESCc1nn(C)c(OCC(=O)c2ccccc2F)c1C(=O)c1ccc2c(c1)N(C)S(=O)(=O)C(C)(C)C2=O
InChIInChI=1S/C25H24FN3O6S/c1-14-21(24(28(4)27-14)35-13-20(30)16-8-6-7-9-18(16)26)22(31)15-10-11-17-19(12-15)29(5)36(33,34)25(2,3)23(17)32/h6-12H,13H2,1-5H3
InChIKeyRREDDUBUJXCWOX-UHFFFAOYSA-N
XLogP3.10
TPSA115.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[5-[2-(2-fluorophenyl)-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-fluorophenyl)-2-oxoethoxy]-1,3-dimethylpyrazole-4-carbonyl]-1,3,3-trimethyl-2,2-dioxo-2λ6,1-benzothiazin-4-one (CID 178078548) is 7-[5-[2-(2-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-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)c2ccccc2F)c1C(=O)c1ccc2c(c1)N(C)S(=O)(=O)C(C)(C)C2=O.
What is the InChIKey of 7-[5-[2-(2-fluorophenyl)-2-oxoethoxy]-1,3-dimethylpyrazole-4-carbonyl]-1,3,3-trimethyl-2,2-dioxo-2λ6,1-benzothiazin-4-one?
The InChIKey is RREDDUBUJXCWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O6S/c1-14-21(24(28(4)27-14)35-13-20(30)16-8-6-7-9-18(16)26)22(31)15-10-11-17-19(12-15)29(5)36(33,34)25(2,3)23(17)32/h6-12H,13H2,1-5H3.
What are the key properties of 7-[5-[2-(2-fluorophenyl)-2-oxoethoxy]-1,3-dimethylpyrazole-4-carbonyl]-1,3,3-trimethyl-2,2-dioxo-2λ6,1-benzothiazin-4-one?
7-[5-[2-(2-fluorophenyl)-2-oxoethoxy]-1,3-dimethylpyrazole-4-carbonyl]-1,3,3-trimethyl-2,2-dioxo-2λ6,1-benzothiazin-4-one has a molecular weight of 513.55 g/mol, XLogP of 3.10, 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-fluorophenyl)-2-oxoethoxy]-1,3-dimethylpyrazole-4-carbonyl]-1,3,3-trimethyl-2,2-dioxo-2λ6,1-benzothiazin-4-one is sourced from PubChem (CID 178078548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).