propan-2-yl (2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetate

C13H13NO3S — CID 101252911

IUPACpropan-2-yl (2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetate
SMILESCC(C)OC(=O)/C=C1/Sc2ccccc2NC1=O
InChIInChI=1S/C13H13NO3S/c1-8(2)17-12(15)7-11-13(16)14-9-5-3-4-6-10(9)18-11/h3-8H,1-2H3,(H,14,16)/b11-7+
InChIKeyWGKQTCAJZXFOLV-YRNVUSSQSA-N
MW263.32 g/mol
LogP2.57
Rot. Bonds2

About propan-2-yl (2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetate

propan-2-yl (2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetate (PubChem CID 101252911) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is propan-2-yl (2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetate.

Molecular Properties

Compound Namepropan-2-yl (2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetate
PubChem CID101252911
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Namepropan-2-yl (2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetate
SMILESCC(C)OC(=O)/C=C1/Sc2ccccc2NC1=O
InChIInChI=1S/C13H13NO3S/c1-8(2)17-12(15)7-11-13(16)14-9-5-3-4-6-10(9)18-11/h3-8H,1-2H3,(H,14,16)/b11-7+
InChIKeyWGKQTCAJZXFOLV-YRNVUSSQSA-N
XLogP2.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-N-[(2S)-3-methylbutan-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 92756576
(2Z)-N-[(2R)-3-methylbutan-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 100558893
N-(3-methylbutan-2-yl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 91903413
N-butan-2-yl-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 4110581
N-(3-methylbutyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 3433683
N-(2,2-dimethoxyethyl)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 3611840
(2E)-2-(ethoxymethylidene)-4H-1,4-benzothiazin-3-one
CID 20678291
(2Z)-N-[(4-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 6307072
(2Z)-N-cyclopentyl-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 6307047
(2Z)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 126090554
(2Z)-N-[2-(4-methylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
CID 46249840
2-[(4-methylphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4278965

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetate?
The IUPAC name of propan-2-yl (2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetate (CID 101252911) is propan-2-yl (2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetate.
What is the SMILES notation for propan-2-yl (2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetate?
The canonical SMILES for propan-2-yl (2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetate is CC(C)OC(=O)/C=C1/Sc2ccccc2NC1=O.
What is the InChIKey of propan-2-yl (2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetate?
The InChIKey is WGKQTCAJZXFOLV-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-8(2)17-12(15)7-11-13(16)14-9-5-3-4-6-10(9)18-11/h3-8H,1-2H3,(H,14,16)/b11-7+.
What are the key properties of propan-2-yl (2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetate?
propan-2-yl (2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetate has a molecular weight of 263.32 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetate is sourced from PubChem (CID 101252911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).