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

C15H15N3O2S — CID 66561270

IUPAC2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESCc1cc(C)n(C(=O)CC2Sc3ccccc3NC2=O)n1
InChIInChI=1S/C15H15N3O2S/c1-9-7-10(2)18(17-9)14(19)8-13-15(20)16-11-5-3-4-6-12(11)21-13/h3-7,13H,8H2,1-2H3,(H,16,20)
InChIKeyDDHRNMKEDCWLGI-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.64
Rot. Bonds2

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

2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one (PubChem CID 66561270) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
PubChem CID66561270
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESCc1cc(C)n(C(=O)CC2Sc3ccccc3NC2=O)n1
InChIInChI=1S/C15H15N3O2S/c1-9-7-10(2)18(17-9)14(19)8-13-15(20)16-11-5-3-4-6-12(11)21-13/h3-7,13H,8H2,1-2H3,(H,16,20)
InChIKeyDDHRNMKEDCWLGI-UHFFFAOYSA-N
XLogP2.64
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-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 2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one (CID 66561270) is 2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one is Cc1cc(C)n(C(=O)CC2Sc3ccccc3NC2=O)n1.
What is the InChIKey of 2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is DDHRNMKEDCWLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-9-7-10(2)18(17-9)14(19)8-13-15(20)16-11-5-3-4-6-12(11)21-13/h3-7,13H,8H2,1-2H3,(H,16,20).
What are the key properties of 2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 301.37 g/mol, XLogP of 2.64, 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]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 66561270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).