7-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-1-methyl-3-methylsulfonyl-2,2-dioxo-2λ6,1-benzothiazin-4-one

C16H17N3O7S2 — CID 178078572

IUPAC7-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-1-methyl-3-methylsulfonyl-2,2-dioxo-2λ6,1-benzothiazin-4-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc2c(c1)N(C)S(=O)(=O)C(S(C)(=O)=O)C2=O
InChIInChI=1S/C16H17N3O7S2/c1-8-12(15(22)18(2)17-8)13(20)9-5-6-10-11(7-9)19(3)28(25,26)16(14(10)21)27(4,23)24/h5-7,16-17H,1-4H3
InChIKeyLKCQJIIJUDCKSG-UHFFFAOYSA-N
MW427.46 g/mol
LogP-0.41
Rot. Bonds3

About 7-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-1-methyl-3-methylsulfonyl-2,2-dioxo-2λ6,1-benzothiazin-4-one

7-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-1-methyl-3-methylsulfonyl-2,2-dioxo-2λ6,1-benzothiazin-4-one (PubChem CID 178078572) has the molecular formula C16H17N3O7S2 and a molecular weight of 427.46 g/mol. Its IUPAC name is 7-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-1-methyl-3-methylsulfonyl-2,2-dioxo-2λ6,1-benzothiazin-4-one.

Molecular Properties

Compound Name7-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-1-methyl-3-methylsulfonyl-2,2-dioxo-2λ6,1-benzothiazin-4-one
PubChem CID178078572
Molecular FormulaC16H17N3O7S2
Molecular Weight427.46 g/mol
Exact Mass427.05
IUPAC Name7-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-1-methyl-3-methylsulfonyl-2,2-dioxo-2λ6,1-benzothiazin-4-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc2c(c1)N(C)S(=O)(=O)C(S(C)(=O)=O)C2=O
InChIInChI=1S/C16H17N3O7S2/c1-8-12(15(22)18(2)17-8)13(20)9-5-6-10-11(7-9)19(3)28(25,26)16(14(10)21)27(4,23)24/h5-7,16-17H,1-4H3
InChIKeyLKCQJIIJUDCKSG-UHFFFAOYSA-N
XLogP-0.41
TPSA143.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-1-methyl-3-methylsulfonyl-2,2-dioxo-2λ6,1-benzothiazin-4-one?
The IUPAC name of 7-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-1-methyl-3-methylsulfonyl-2,2-dioxo-2λ6,1-benzothiazin-4-one (CID 178078572) is 7-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-1-methyl-3-methylsulfonyl-2,2-dioxo-2λ6,1-benzothiazin-4-one.
What is the SMILES notation for 7-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-1-methyl-3-methylsulfonyl-2,2-dioxo-2λ6,1-benzothiazin-4-one?
The canonical SMILES for 7-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-1-methyl-3-methylsulfonyl-2,2-dioxo-2λ6,1-benzothiazin-4-one is Cc1[nH]n(C)c(=O)c1C(=O)c1ccc2c(c1)N(C)S(=O)(=O)C(S(C)(=O)=O)C2=O.
What is the InChIKey of 7-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-1-methyl-3-methylsulfonyl-2,2-dioxo-2λ6,1-benzothiazin-4-one?
The InChIKey is LKCQJIIJUDCKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O7S2/c1-8-12(15(22)18(2)17-8)13(20)9-5-6-10-11(7-9)19(3)28(25,26)16(14(10)21)27(4,23)24/h5-7,16-17H,1-4H3.
What are the key properties of 7-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-1-methyl-3-methylsulfonyl-2,2-dioxo-2λ6,1-benzothiazin-4-one?
7-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-1-methyl-3-methylsulfonyl-2,2-dioxo-2λ6,1-benzothiazin-4-one has a molecular weight of 427.46 g/mol, XLogP of -0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-1-methyl-3-methylsulfonyl-2,2-dioxo-2λ6,1-benzothiazin-4-one is sourced from PubChem (CID 178078572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).