(3Z)-2-(2-hydroxyethyl)-1,1-dioxo-3-[[2-(pyridin-2-ylmethoxy)phenyl]methylidene]-1λ6,2-benzothiazin-4-one

C23H20N2O5S — CID 42537454

IUPAC(3Z)-2-(2-hydroxyethyl)-1,1-dioxo-3-[[2-(pyridin-2-ylmethoxy)phenyl]methylidene]-1λ6,2-benzothiazin-4-one
SMILESO=C1/C(=C/c2ccccc2OCc2ccccn2)N(CCO)S(=O)(=O)c2ccccc21
InChIInChI=1S/C23H20N2O5S/c26-14-13-25-20(23(27)19-9-2-4-11-22(19)31(25,28)29)15-17-7-1-3-10-21(17)30-16-18-8-5-6-12-24-18/h1-12,15,26H,13-14,16H2/b20-15-
InChIKeyJFYAGSWRIVSISZ-HKWRFOASSA-N
MW436.49 g/mol
LogP2.88
Rot. Bonds6

About (3Z)-2-(2-hydroxyethyl)-1,1-dioxo-3-[[2-(pyridin-2-ylmethoxy)phenyl]methylidene]-1λ6,2-benzothiazin-4-one

(3Z)-2-(2-hydroxyethyl)-1,1-dioxo-3-[[2-(pyridin-2-ylmethoxy)phenyl]methylidene]-1λ6,2-benzothiazin-4-one (PubChem CID 42537454) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is (3Z)-2-(2-hydroxyethyl)-1,1-dioxo-3-[[2-(pyridin-2-ylmethoxy)phenyl]methylidene]-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name(3Z)-2-(2-hydroxyethyl)-1,1-dioxo-3-[[2-(pyridin-2-ylmethoxy)phenyl]methylidene]-1λ6,2-benzothiazin-4-one
PubChem CID42537454
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC Name(3Z)-2-(2-hydroxyethyl)-1,1-dioxo-3-[[2-(pyridin-2-ylmethoxy)phenyl]methylidene]-1λ6,2-benzothiazin-4-one
SMILESO=C1/C(=C/c2ccccc2OCc2ccccn2)N(CCO)S(=O)(=O)c2ccccc21
InChIInChI=1S/C23H20N2O5S/c26-14-13-25-20(23(27)19-9-2-4-11-22(19)31(25,28)29)15-17-7-1-3-10-21(17)30-16-18-8-5-6-12-24-18/h1-12,15,26H,13-14,16H2/b20-15-
InChIKeyJFYAGSWRIVSISZ-HKWRFOASSA-N
XLogP2.88
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-2-(2-hydroxyethyl)-1,1-dioxo-3-[[2-(pyridin-2-ylmethoxy)phenyl]methylidene]-1λ6,2-benzothiazin-4-one?
The IUPAC name of (3Z)-2-(2-hydroxyethyl)-1,1-dioxo-3-[[2-(pyridin-2-ylmethoxy)phenyl]methylidene]-1λ6,2-benzothiazin-4-one (CID 42537454) is (3Z)-2-(2-hydroxyethyl)-1,1-dioxo-3-[[2-(pyridin-2-ylmethoxy)phenyl]methylidene]-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for (3Z)-2-(2-hydroxyethyl)-1,1-dioxo-3-[[2-(pyridin-2-ylmethoxy)phenyl]methylidene]-1λ6,2-benzothiazin-4-one?
The canonical SMILES for (3Z)-2-(2-hydroxyethyl)-1,1-dioxo-3-[[2-(pyridin-2-ylmethoxy)phenyl]methylidene]-1λ6,2-benzothiazin-4-one is O=C1/C(=C/c2ccccc2OCc2ccccn2)N(CCO)S(=O)(=O)c2ccccc21.
What is the InChIKey of (3Z)-2-(2-hydroxyethyl)-1,1-dioxo-3-[[2-(pyridin-2-ylmethoxy)phenyl]methylidene]-1λ6,2-benzothiazin-4-one?
The InChIKey is JFYAGSWRIVSISZ-HKWRFOASSA-N. The full InChI is InChI=1S/C23H20N2O5S/c26-14-13-25-20(23(27)19-9-2-4-11-22(19)31(25,28)29)15-17-7-1-3-10-21(17)30-16-18-8-5-6-12-24-18/h1-12,15,26H,13-14,16H2/b20-15-.
What are the key properties of (3Z)-2-(2-hydroxyethyl)-1,1-dioxo-3-[[2-(pyridin-2-ylmethoxy)phenyl]methylidene]-1λ6,2-benzothiazin-4-one?
(3Z)-2-(2-hydroxyethyl)-1,1-dioxo-3-[[2-(pyridin-2-ylmethoxy)phenyl]methylidene]-1λ6,2-benzothiazin-4-one has a molecular weight of 436.49 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-(2-hydroxyethyl)-1,1-dioxo-3-[[2-(pyridin-2-ylmethoxy)phenyl]methylidene]-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 42537454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).