2-[(Z)-1-(4-ethyl-3-oxo-1,4-benzothiazin-6-yl)ethylideneamino]oxyacetic acid

C14H16N2O4S — CID 5362164

IUPAC2-[(Z)-1-(4-ethyl-3-oxo-1,4-benzothiazin-6-yl)ethylideneamino]oxyacetic acid
SMILESCCN1C(=O)CSc2ccc(/C(C)=N\OCC(=O)O)cc21
InChIInChI=1S/C14H16N2O4S/c1-3-16-11-6-10(9(2)15-20-7-14(18)19)4-5-12(11)21-8-13(16)17/h4-6H,3,7-8H2,1-2H3,(H,18,19)/b15-9-
InChIKeyKVOULULFQJJOAC-DHDCSXOGSA-N
MW308.36 g/mol
LogP1.97
Rot. Bonds5

About 2-[(Z)-1-(4-ethyl-3-oxo-1,4-benzothiazin-6-yl)ethylideneamino]oxyacetic acid

2-[(Z)-1-(4-ethyl-3-oxo-1,4-benzothiazin-6-yl)ethylideneamino]oxyacetic acid (PubChem CID 5362164) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[(Z)-1-(4-ethyl-3-oxo-1,4-benzothiazin-6-yl)ethylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(Z)-1-(4-ethyl-3-oxo-1,4-benzothiazin-6-yl)ethylideneamino]oxyacetic acid
PubChem CID5362164
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name2-[(Z)-1-(4-ethyl-3-oxo-1,4-benzothiazin-6-yl)ethylideneamino]oxyacetic acid
SMILESCCN1C(=O)CSc2ccc(/C(C)=N\OCC(=O)O)cc21
InChIInChI=1S/C14H16N2O4S/c1-3-16-11-6-10(9(2)15-20-7-14(18)19)4-5-12(11)21-8-13(16)17/h4-6H,3,7-8H2,1-2H3,(H,18,19)/b15-9-
InChIKeyKVOULULFQJJOAC-DHDCSXOGSA-N
XLogP1.97
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-6-(C-methyl-N-prop-2-ynoxycarbonimidoyl)-1,4-benzothiazin-3-one
CID 74328911
6-bromo-4-ethyl-1,4-benzothiazin-3-one
CID 84615722
4-ethyl-7-propanoyl-1,4-benzothiazin-3-one
CID 84615377
4-ethyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
CID 4671133
4-ethyl-6-(methylamino)-1,4-benzothiazin-3-one
CID 115259339
ethyl 3-oxo-4-pentyl-1,4-benzothiazine-6-carboxylate
CID 10757135
N-(diaminomethylidene)-3-oxo-4-pentyl-1,4-benzothiazine-6-carboxamide
CID 10543700
2-[6-(4-methylpiperidine-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetic acid
CID 53212120
4-but-3-enyl-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 84616193
4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 4073504
ethane;ethyl 4-(4-methoxybutyl)-3-oxo-1,4-benzothiazine-6-carboxylate
CID 143729471
2-(1-pyridin-4-ylethylideneamino)oxyacetic acid
CID 77013247

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-(4-ethyl-3-oxo-1,4-benzothiazin-6-yl)ethylideneamino]oxyacetic acid?
The IUPAC name of 2-[(Z)-1-(4-ethyl-3-oxo-1,4-benzothiazin-6-yl)ethylideneamino]oxyacetic acid (CID 5362164) is 2-[(Z)-1-(4-ethyl-3-oxo-1,4-benzothiazin-6-yl)ethylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[(Z)-1-(4-ethyl-3-oxo-1,4-benzothiazin-6-yl)ethylideneamino]oxyacetic acid?
The canonical SMILES for 2-[(Z)-1-(4-ethyl-3-oxo-1,4-benzothiazin-6-yl)ethylideneamino]oxyacetic acid is CCN1C(=O)CSc2ccc(/C(C)=N\OCC(=O)O)cc21.
What is the InChIKey of 2-[(Z)-1-(4-ethyl-3-oxo-1,4-benzothiazin-6-yl)ethylideneamino]oxyacetic acid?
The InChIKey is KVOULULFQJJOAC-DHDCSXOGSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-3-16-11-6-10(9(2)15-20-7-14(18)19)4-5-12(11)21-8-13(16)17/h4-6H,3,7-8H2,1-2H3,(H,18,19)/b15-9-.
What are the key properties of 2-[(Z)-1-(4-ethyl-3-oxo-1,4-benzothiazin-6-yl)ethylideneamino]oxyacetic acid?
2-[(Z)-1-(4-ethyl-3-oxo-1,4-benzothiazin-6-yl)ethylideneamino]oxyacetic acid has a molecular weight of 308.36 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-(4-ethyl-3-oxo-1,4-benzothiazin-6-yl)ethylideneamino]oxyacetic acid is sourced from PubChem (CID 5362164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).