2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-5-methyl-4H-1,4-benzothiazin-3-one

C16H17N3O2S — CID 122201931

IUPAC2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-5-methyl-4H-1,4-benzothiazin-3-one
SMILESCc1cc(C)n(C(=O)CC2Sc3cccc(C)c3NC2=O)n1
InChIInChI=1S/C16H17N3O2S/c1-9-5-4-6-12-15(9)17-16(21)13(22-12)8-14(20)19-11(3)7-10(2)18-19/h4-7,13H,8H2,1-3H3,(H,17,21)
InChIKeyXKYVLIUEIDYLBD-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.95
Rot. Bonds2

About 2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-5-methyl-4H-1,4-benzothiazin-3-one

2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-5-methyl-4H-1,4-benzothiazin-3-one (PubChem CID 122201931) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-5-methyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-5-methyl-4H-1,4-benzothiazin-3-one
PubChem CID122201931
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-5-methyl-4H-1,4-benzothiazin-3-one
SMILESCc1cc(C)n(C(=O)CC2Sc3cccc(C)c3NC2=O)n1
InChIInChI=1S/C16H17N3O2S/c1-9-5-4-6-12-15(9)17-16(21)13(22-12)8-14(20)19-11(3)7-10(2)18-19/h4-7,13H,8H2,1-3H3,(H,17,21)
InChIKeyXKYVLIUEIDYLBD-UHFFFAOYSA-N
XLogP2.95
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-5-methyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-5-methyl-4H-1,4-benzothiazin-3-one (CID 122201931) is 2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-5-methyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-5-methyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-5-methyl-4H-1,4-benzothiazin-3-one is Cc1cc(C)n(C(=O)CC2Sc3cccc(C)c3NC2=O)n1.
What is the InChIKey of 2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-5-methyl-4H-1,4-benzothiazin-3-one?
The InChIKey is XKYVLIUEIDYLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-9-5-4-6-12-15(9)17-16(21)13(22-12)8-14(20)19-11(3)7-10(2)18-19/h4-7,13H,8H2,1-3H3,(H,17,21).
What are the key properties of 2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-5-methyl-4H-1,4-benzothiazin-3-one?
2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-5-methyl-4H-1,4-benzothiazin-3-one has a molecular weight of 315.40 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-5-methyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 122201931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).