(2E)-2-(ethoxymethylidene)-4H-1,4-benzothiazin-3-one

C11H11NO2S — CID 20678291

IUPAC(2E)-2-(ethoxymethylidene)-4H-1,4-benzothiazin-3-one
SMILESCCO/C=C1/Sc2ccccc2NC1=O
InChIInChI=1S/C11H11NO2S/c1-2-14-7-10-11(13)12-8-5-3-4-6-9(8)15-10/h3-7H,2H2,1H3,(H,12,13)/b10-7+
InChIKeyOAPLWHJMMXODKS-JXMROGBWSA-N
MW221.28 g/mol
LogP2.61
Rot. Bonds2

About (2E)-2-(ethoxymethylidene)-4H-1,4-benzothiazin-3-one

(2E)-2-(ethoxymethylidene)-4H-1,4-benzothiazin-3-one (PubChem CID 20678291) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is (2E)-2-(ethoxymethylidene)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2E)-2-(ethoxymethylidene)-4H-1,4-benzothiazin-3-one
PubChem CID20678291
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name(2E)-2-(ethoxymethylidene)-4H-1,4-benzothiazin-3-one
SMILESCCO/C=C1/Sc2ccccc2NC1=O
InChIInChI=1S/C11H11NO2S/c1-2-14-7-10-11(13)12-8-5-3-4-6-9(8)15-10/h3-7H,2H2,1H3,(H,12,13)/b10-7+
InChIKeyOAPLWHJMMXODKS-JXMROGBWSA-N
XLogP2.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

ethyl 2-[2-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetate
CID 126105519
2-[(2-chlorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4287050
2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4278965
propan-2-yl (2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetate
CID 101252911
N-butan-2-yl-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 4110581
ethane;(2Z)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)-4H-1,4-benzothiazin-3-one
CID 91495993
ethane;(2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)-4H-1,4-benzothiazin-3-one
CID 91164404
(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 92967150
2-[(4-methoxyanilino)methylidene]-4H-1,4-benzothiazin-3-one
CID 3812713
(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126107762
(2E)-2-[(4-chlorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 2302262
N-(2,2-dimethoxyethyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 3611840

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(ethoxymethylidene)-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2E)-2-(ethoxymethylidene)-4H-1,4-benzothiazin-3-one (CID 20678291) is (2E)-2-(ethoxymethylidene)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2E)-2-(ethoxymethylidene)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2E)-2-(ethoxymethylidene)-4H-1,4-benzothiazin-3-one is CCO/C=C1/Sc2ccccc2NC1=O.
What is the InChIKey of (2E)-2-(ethoxymethylidene)-4H-1,4-benzothiazin-3-one?
The InChIKey is OAPLWHJMMXODKS-JXMROGBWSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-2-14-7-10-11(13)12-8-5-3-4-6-9(8)15-10/h3-7H,2H2,1H3,(H,12,13)/b10-7+.
What are the key properties of (2E)-2-(ethoxymethylidene)-4H-1,4-benzothiazin-3-one?
(2E)-2-(ethoxymethylidene)-4H-1,4-benzothiazin-3-one has a molecular weight of 221.28 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(ethoxymethylidene)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 20678291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).