ethyl 3-oxo-4-pentyl-1,4-benzothiazine-6-carboxylate

C16H21NO3S — CID 10757135

IUPACethyl 3-oxo-4-pentyl-1,4-benzothiazine-6-carboxylate
SMILESCCCCCN1C(=O)CSc2ccc(C(=O)OCC)cc21
InChIInChI=1S/C16H21NO3S/c1-3-5-6-9-17-13-10-12(16(19)20-4-2)7-8-14(13)21-11-15(17)18/h7-8,10H,3-6,9,11H2,1-2H3
InChIKeyAXQLMTUXASCXDZ-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.49
Rot. Bonds6

About ethyl 3-oxo-4-pentyl-1,4-benzothiazine-6-carboxylate

ethyl 3-oxo-4-pentyl-1,4-benzothiazine-6-carboxylate (PubChem CID 10757135) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is ethyl 3-oxo-4-pentyl-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-4-pentyl-1,4-benzothiazine-6-carboxylate
PubChem CID10757135
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Nameethyl 3-oxo-4-pentyl-1,4-benzothiazine-6-carboxylate
SMILESCCCCCN1C(=O)CSc2ccc(C(=O)OCC)cc21
InChIInChI=1S/C16H21NO3S/c1-3-5-6-9-17-13-10-12(16(19)20-4-2)7-8-14(13)21-11-15(17)18/h7-8,10H,3-6,9,11H2,1-2H3
InChIKeyAXQLMTUXASCXDZ-UHFFFAOYSA-N
XLogP3.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl 4-(4-methoxybutyl)-3-oxo-1,4-benzothiazine-6-carboxylate
CID 143729471
N-(diaminomethylidene)-3-oxo-4-pentyl-1,4-benzothiazine-6-carboxamide
CID 10543700
4-octyl-6-(octylamino)-1,4-benzothiazin-3-one
CID 10949499
ethyl 3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate
CID 34202240
N-butyl-N-(4-octyl-3-oxo-1,4-benzothiazin-6-yl)benzamide
CID 11080916
4-but-3-enyl-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 84616193
methyl 4-[(3-chloro-2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
CID 165340774
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
6-amino-4-(3-chloropropyl)-1,4-benzothiazin-3-one
CID 115215433
ethyl 4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoate
CID 1311845
propyl 4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate
CID 27669347

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4-pentyl-1,4-benzothiazine-6-carboxylate?
The IUPAC name of ethyl 3-oxo-4-pentyl-1,4-benzothiazine-6-carboxylate (CID 10757135) is ethyl 3-oxo-4-pentyl-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for ethyl 3-oxo-4-pentyl-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for ethyl 3-oxo-4-pentyl-1,4-benzothiazine-6-carboxylate is CCCCCN1C(=O)CSc2ccc(C(=O)OCC)cc21.
What is the InChIKey of ethyl 3-oxo-4-pentyl-1,4-benzothiazine-6-carboxylate?
The InChIKey is AXQLMTUXASCXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-3-5-6-9-17-13-10-12(16(19)20-4-2)7-8-14(13)21-11-15(17)18/h7-8,10H,3-6,9,11H2,1-2H3.
What are the key properties of ethyl 3-oxo-4-pentyl-1,4-benzothiazine-6-carboxylate?
ethyl 3-oxo-4-pentyl-1,4-benzothiazine-6-carboxylate has a molecular weight of 307.42 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-pentyl-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 10757135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).