methyl 4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoate

C14H15NO4S — CID 84616153

IUPACmethyl 4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoate
SMILESCOC(=O)CCCN1C(=O)CSc2ccc(C=O)cc21
InChIInChI=1S/C14H15NO4S/c1-19-14(18)3-2-6-15-11-7-10(8-16)4-5-12(11)20-9-13(15)17/h4-5,7-8H,2-3,6,9H2,1H3
InChIKeyXSHIEZBNEYZBHG-UHFFFAOYSA-N
MW293.34 g/mol
LogP1.89
Rot. Bonds5

About methyl 4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoate

methyl 4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoate (PubChem CID 84616153) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is methyl 4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoate
PubChem CID84616153
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Namemethyl 4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoate
SMILESCOC(=O)CCCN1C(=O)CSc2ccc(C=O)cc21
InChIInChI=1S/C14H15NO4S/c1-19-14(18)3-2-6-15-11-7-10(8-16)4-5-12(11)20-9-13(15)17/h4-5,7-8H,2-3,6,9H2,1H3
InChIKeyXSHIEZBNEYZBHG-UHFFFAOYSA-N
XLogP1.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(7-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoate
CID 84616109
4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoic acid
CID 84616152
methyl 3-(6-amino-3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 115232222
methyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate
CID 43378323
2-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)acetonitrile
CID 84616133
ethyl 3-oxo-4-pentyl-1,4-benzothiazine-6-carboxylate
CID 10757135
ethane;ethyl 4-(4-methoxybutyl)-3-oxo-1,4-benzothiazine-6-carboxylate
CID 143729471
N-cyclopropyl-4-(3-oxo-1,4-benzothiazin-4-yl)butanamide
CID 42786222
4-octyl-6-(octylamino)-1,4-benzothiazin-3-one
CID 10949499
4-(3-oxo-1,4-benzothiazin-4-yl)-N-[(1R)-1-phenylethyl]butanamide
CID 7416279
6-(1-hydroxyethyl)-4-(3-oxobutyl)-1,4-benzothiazin-3-one
CID 84614731
methyl 4-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]butanoate
CID 115233425

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoate?
The IUPAC name of methyl 4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoate (CID 84616153) is methyl 4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoate.
What is the SMILES notation for methyl 4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoate?
The canonical SMILES for methyl 4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoate is COC(=O)CCCN1C(=O)CSc2ccc(C=O)cc21.
What is the InChIKey of methyl 4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoate?
The InChIKey is XSHIEZBNEYZBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c1-19-14(18)3-2-6-15-11-7-10(8-16)4-5-12(11)20-9-13(15)17/h4-5,7-8H,2-3,6,9H2,1H3.
What are the key properties of methyl 4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoate?
methyl 4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoate has a molecular weight of 293.34 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoate is sourced from PubChem (CID 84616153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).