(2E)-2-[ethoxy(hydroxy)methylidene]-4H-1,4-benzothiazin-3-one

C11H11NO3S — CID 134096986

IUPAC(2E)-2-[ethoxy(hydroxy)methylidene]-4H-1,4-benzothiazin-3-one
SMILESCCO/C(O)=C1/Sc2ccccc2NC1=O
InChIInChI=1S/C11H11NO3S/c1-2-15-11(14)9-10(13)12-7-5-3-4-6-8(7)16-9/h3-6,14H,2H2,1H3,(H,12,13)/b11-9+
InChIKeyLZXPSEXYISXBKI-PKNBQFBNSA-N
MW237.28 g/mol
LogP2.49
Rot. Bonds2

About (2E)-2-[ethoxy(hydroxy)methylidene]-4H-1,4-benzothiazin-3-one

(2E)-2-[ethoxy(hydroxy)methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 134096986) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is (2E)-2-[ethoxy(hydroxy)methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2E)-2-[ethoxy(hydroxy)methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID134096986
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name(2E)-2-[ethoxy(hydroxy)methylidene]-4H-1,4-benzothiazin-3-one
SMILESCCO/C(O)=C1/Sc2ccccc2NC1=O
InChIInChI=1S/C11H11NO3S/c1-2-15-11(14)9-10(13)12-7-5-3-4-6-8(7)16-9/h3-6,14H,2H2,1H3,(H,12,13)/b11-9+
InChIKeyLZXPSEXYISXBKI-PKNBQFBNSA-N
XLogP2.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[ethoxy(hydroxy)methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2E)-2-[ethoxy(hydroxy)methylidene]-4H-1,4-benzothiazin-3-one (CID 134096986) is (2E)-2-[ethoxy(hydroxy)methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2E)-2-[ethoxy(hydroxy)methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2E)-2-[ethoxy(hydroxy)methylidene]-4H-1,4-benzothiazin-3-one is CCO/C(O)=C1/Sc2ccccc2NC1=O.
What is the InChIKey of (2E)-2-[ethoxy(hydroxy)methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is LZXPSEXYISXBKI-PKNBQFBNSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-2-15-11(14)9-10(13)12-7-5-3-4-6-8(7)16-9/h3-6,14H,2H2,1H3,(H,12,13)/b11-9+.
What are the key properties of (2E)-2-[ethoxy(hydroxy)methylidene]-4H-1,4-benzothiazin-3-one?
(2E)-2-[ethoxy(hydroxy)methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 237.28 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[ethoxy(hydroxy)methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 134096986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).