4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoic acid

C13H13NO4S — CID 84616152

IUPAC4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoic acid
SMILESO=Cc1ccc2c(c1)N(CCCC(=O)O)C(=O)CS2
InChIInChI=1S/C13H13NO4S/c15-7-9-3-4-11-10(6-9)14(12(16)8-19-11)5-1-2-13(17)18/h3-4,6-7H,1-2,5,8H2,(H,17,18)
InChIKeyFCRLOIUWVSGBCR-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.80
Rot. Bonds5

About 4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoic acid

4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoic acid (PubChem CID 84616152) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoic acid.

Molecular Properties

Compound Name4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoic acid
PubChem CID84616152
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoic acid
SMILESO=Cc1ccc2c(c1)N(CCCC(=O)O)C(=O)CS2
InChIInChI=1S/C13H13NO4S/c15-7-9-3-4-11-10(6-9)14(12(16)8-19-11)5-1-2-13(17)18/h3-4,6-7H,1-2,5,8H2,(H,17,18)
InChIKeyFCRLOIUWVSGBCR-UHFFFAOYSA-N
XLogP1.80
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoate
CID 84616153
methyl 4-(7-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoate
CID 84616109
2-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)acetonitrile
CID 84616133
4-[7-(1-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid
CID 84616292
4-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)butanoic acid
CID 53212616
N-cyclopropyl-4-(3-oxo-1,4-benzothiazin-4-yl)butanamide
CID 42786222
4-but-3-enyl-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 84616193
6-amino-4-(3-chloropropyl)-1,4-benzothiazin-3-one
CID 115215433
4-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)butanoic acid
CID 3669719
4-(3-oxo-1,4-benzothiazin-4-yl)-N-[(1R)-1-phenylethyl]butanamide
CID 7416279
ethyl 3-oxo-4-pentyl-1,4-benzothiazine-6-carboxylate
CID 10757135
methyl 3-(6-amino-3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 115232222

Frequently Asked Questions

What is the IUPAC name of 4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoic acid?
The IUPAC name of 4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoic acid (CID 84616152) is 4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoic acid.
What is the SMILES notation for 4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoic acid?
The canonical SMILES for 4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoic acid is O=Cc1ccc2c(c1)N(CCCC(=O)O)C(=O)CS2.
What is the InChIKey of 4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoic acid?
The InChIKey is FCRLOIUWVSGBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c15-7-9-3-4-11-10(6-9)14(12(16)8-19-11)5-1-2-13(17)18/h3-4,6-7H,1-2,5,8H2,(H,17,18).
What are the key properties of 4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoic acid?
4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoic acid has a molecular weight of 279.32 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoic acid is sourced from PubChem (CID 84616152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).