ethane;ethyl 4-(4-methoxybutyl)-3-oxo-1,4-benzothiazine-6-carboxylate

C18H27NO4S — CID 143729471

IUPACethane;ethyl 4-(4-methoxybutyl)-3-oxo-1,4-benzothiazine-6-carboxylate
SMILESCC.CCOC(=O)c1ccc2c(c1)N(CCCCOC)C(=O)CS2
InChIInChI=1S/C16H21NO4S.C2H6/c1-3-21-16(19)12-6-7-14-13(10-12)17(15(18)11-22-14)8-4-5-9-20-2;1-2/h6-7,10H,3-5,8-9,11H2,1-2H3;1-2H3
InChIKeyXRJFKCBAJHKUAY-UHFFFAOYSA-N
MW353.48 g/mol
LogP3.75
Rot. Bonds7

About ethane;ethyl 4-(4-methoxybutyl)-3-oxo-1,4-benzothiazine-6-carboxylate

ethane;ethyl 4-(4-methoxybutyl)-3-oxo-1,4-benzothiazine-6-carboxylate (PubChem CID 143729471) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is ethane;ethyl 4-(4-methoxybutyl)-3-oxo-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 4-(4-methoxybutyl)-3-oxo-1,4-benzothiazine-6-carboxylate
PubChem CID143729471
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Nameethane;ethyl 4-(4-methoxybutyl)-3-oxo-1,4-benzothiazine-6-carboxylate
SMILESCC.CCOC(=O)c1ccc2c(c1)N(CCCCOC)C(=O)CS2
InChIInChI=1S/C16H21NO4S.C2H6/c1-3-21-16(19)12-6-7-14-13(10-12)17(15(18)11-22-14)8-4-5-9-20-2;1-2/h6-7,10H,3-5,8-9,11H2,1-2H3;1-2H3
InChIKeyXRJFKCBAJHKUAY-UHFFFAOYSA-N
XLogP3.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
N-(3-methoxypropyl)-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5233304
ethyl 3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate
CID 34202240
N-(3-methoxypropyl)-2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]acetamide
CID 50777246
4-but-3-enyl-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 84616193
methyl 3-(6-amino-3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 115232222
methyl 4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoate
CID 84616153
methyl 4-[(3-chloro-2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
CID 165340774
4-benzyl-N-(3-ethoxypropyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4095111
4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 4073504
6-amino-4-(3-chloropropyl)-1,4-benzothiazin-3-one
CID 115215433

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-(4-methoxybutyl)-3-oxo-1,4-benzothiazine-6-carboxylate?
The IUPAC name of ethane;ethyl 4-(4-methoxybutyl)-3-oxo-1,4-benzothiazine-6-carboxylate (CID 143729471) is ethane;ethyl 4-(4-methoxybutyl)-3-oxo-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for ethane;ethyl 4-(4-methoxybutyl)-3-oxo-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for ethane;ethyl 4-(4-methoxybutyl)-3-oxo-1,4-benzothiazine-6-carboxylate is CC.CCOC(=O)c1ccc2c(c1)N(CCCCOC)C(=O)CS2.
What is the InChIKey of ethane;ethyl 4-(4-methoxybutyl)-3-oxo-1,4-benzothiazine-6-carboxylate?
The InChIKey is XRJFKCBAJHKUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S.C2H6/c1-3-21-16(19)12-6-7-14-13(10-12)17(15(18)11-22-14)8-4-5-9-20-2;1-2/h6-7,10H,3-5,8-9,11H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 4-(4-methoxybutyl)-3-oxo-1,4-benzothiazine-6-carboxylate?
ethane;ethyl 4-(4-methoxybutyl)-3-oxo-1,4-benzothiazine-6-carboxylate has a molecular weight of 353.48 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-(4-methoxybutyl)-3-oxo-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 143729471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).