4-ethyl-6-(C-methyl-N-prop-2-ynoxycarbonimidoyl)-1,4-benzothiazin-3-one

C15H16N2O2S — CID 74328911

IUPAC4-ethyl-6-(C-methyl-N-prop-2-ynoxycarbonimidoyl)-1,4-benzothiazin-3-one
SMILESC#CCON=C(C)c1ccc2c(c1)N(CC)C(=O)CS2
InChIInChI=1S/C15H16N2O2S/c1-4-8-19-16-11(3)12-6-7-14-13(9-12)17(5-2)15(18)10-20-14/h1,6-7,9H,5,8,10H2,2-3H3
InChIKeyBYIDTVTTXXLKML-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.52
Rot. Bonds4

About 4-ethyl-6-(C-methyl-N-prop-2-ynoxycarbonimidoyl)-1,4-benzothiazin-3-one

4-ethyl-6-(C-methyl-N-prop-2-ynoxycarbonimidoyl)-1,4-benzothiazin-3-one (PubChem CID 74328911) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 4-ethyl-6-(C-methyl-N-prop-2-ynoxycarbonimidoyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-ethyl-6-(C-methyl-N-prop-2-ynoxycarbonimidoyl)-1,4-benzothiazin-3-one
PubChem CID74328911
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name4-ethyl-6-(C-methyl-N-prop-2-ynoxycarbonimidoyl)-1,4-benzothiazin-3-one
SMILESC#CCON=C(C)c1ccc2c(c1)N(CC)C(=O)CS2
InChIInChI=1S/C15H16N2O2S/c1-4-8-19-16-11(3)12-6-7-14-13(9-12)17(5-2)15(18)10-20-14/h1,6-7,9H,5,8,10H2,2-3H3
InChIKeyBYIDTVTTXXLKML-UHFFFAOYSA-N
XLogP2.52
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-1-(4-ethyl-3-oxo-1,4-benzothiazin-6-yl)ethylideneamino]oxyacetic acid
CID 5362164
6-bromo-4-ethyl-1,4-benzothiazin-3-one
CID 84615722
4-ethyl-6-(methylamino)-1,4-benzothiazin-3-one
CID 115259339
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
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
ethane;ethyl 4-(4-methoxybutyl)-3-oxo-1,4-benzothiazine-6-carboxylate
CID 143729471
4-[2-(azepan-1-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50777137
4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 4073504
methyl 4-[(3-chloro-2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
CID 165340774
4-but-3-enyl-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 84616193

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-(C-methyl-N-prop-2-ynoxycarbonimidoyl)-1,4-benzothiazin-3-one?
The IUPAC name of 4-ethyl-6-(C-methyl-N-prop-2-ynoxycarbonimidoyl)-1,4-benzothiazin-3-one (CID 74328911) is 4-ethyl-6-(C-methyl-N-prop-2-ynoxycarbonimidoyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-ethyl-6-(C-methyl-N-prop-2-ynoxycarbonimidoyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 4-ethyl-6-(C-methyl-N-prop-2-ynoxycarbonimidoyl)-1,4-benzothiazin-3-one is C#CCON=C(C)c1ccc2c(c1)N(CC)C(=O)CS2.
What is the InChIKey of 4-ethyl-6-(C-methyl-N-prop-2-ynoxycarbonimidoyl)-1,4-benzothiazin-3-one?
The InChIKey is BYIDTVTTXXLKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-4-8-19-16-11(3)12-6-7-14-13(9-12)17(5-2)15(18)10-20-14/h1,6-7,9H,5,8,10H2,2-3H3.
What are the key properties of 4-ethyl-6-(C-methyl-N-prop-2-ynoxycarbonimidoyl)-1,4-benzothiazin-3-one?
4-ethyl-6-(C-methyl-N-prop-2-ynoxycarbonimidoyl)-1,4-benzothiazin-3-one has a molecular weight of 288.37 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-(C-methyl-N-prop-2-ynoxycarbonimidoyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 74328911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).