6-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4H-1,4-benzothiazin-3-one

C14H16N4O2S — CID 64830355

IUPAC6-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(NCc3cnn(CCO)c3)cc2N1
InChIInChI=1S/C14H16N4O2S/c19-4-3-18-8-10(7-16-18)6-15-11-1-2-13-12(5-11)17-14(20)9-21-13/h1-2,5,7-8,15,19H,3-4,6,9H2,(H,17,20)
InChIKeyRJAGGUFYOOFONX-UHFFFAOYSA-N
MW304.38 g/mol
LogP1.53
Rot. Bonds5

About 6-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4H-1,4-benzothiazin-3-one

6-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4H-1,4-benzothiazin-3-one (PubChem CID 64830355) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 6-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4H-1,4-benzothiazin-3-one
PubChem CID64830355
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name6-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(NCc3cnn(CCO)c3)cc2N1
InChIInChI=1S/C14H16N4O2S/c19-4-3-18-8-10(7-16-18)6-15-11-1-2-13-12(5-11)17-14(20)9-21-13/h1-2,5,7-8,15,19H,3-4,6,9H2,(H,17,20)
InChIKeyRJAGGUFYOOFONX-UHFFFAOYSA-N
XLogP1.53
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4H-1,4-benzothiazin-3-one (CID 64830355) is 6-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4H-1,4-benzothiazin-3-one is O=C1CSc2ccc(NCc3cnn(CCO)c3)cc2N1.
What is the InChIKey of 6-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4H-1,4-benzothiazin-3-one?
The InChIKey is RJAGGUFYOOFONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c19-4-3-18-8-10(7-16-18)6-15-11-1-2-13-12(5-11)17-14(20)9-21-13/h1-2,5,7-8,15,19H,3-4,6,9H2,(H,17,20).
What are the key properties of 6-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4H-1,4-benzothiazin-3-one?
6-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4H-1,4-benzothiazin-3-one has a molecular weight of 304.38 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 64830355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).