4-but-3-enyl-3-oxo-1,4-benzothiazine-6-carboxylic acid

C13H13NO3S — CID 84616193

IUPAC4-but-3-enyl-3-oxo-1,4-benzothiazine-6-carboxylic acid
SMILESC=CCCN1C(=O)CSc2ccc(C(=O)O)cc21
InChIInChI=1S/C13H13NO3S/c1-2-3-6-14-10-7-9(13(16)17)4-5-11(10)18-8-12(14)15/h2,4-5,7H,1,3,6,8H2,(H,16,17)
InChIKeyYNBHCPSRORUFMA-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.40
Rot. Bonds4

About 4-but-3-enyl-3-oxo-1,4-benzothiazine-6-carboxylic acid

4-but-3-enyl-3-oxo-1,4-benzothiazine-6-carboxylic acid (PubChem CID 84616193) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-but-3-enyl-3-oxo-1,4-benzothiazine-6-carboxylic acid.

Molecular Properties

Compound Name4-but-3-enyl-3-oxo-1,4-benzothiazine-6-carboxylic acid
PubChem CID84616193
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name4-but-3-enyl-3-oxo-1,4-benzothiazine-6-carboxylic acid
SMILESC=CCCN1C(=O)CSc2ccc(C(=O)O)cc21
InChIInChI=1S/C13H13NO3S/c1-2-3-6-14-10-7-9(13(16)17)4-5-11(10)18-8-12(14)15/h2,4-5,7H,1,3,6,8H2,(H,16,17)
InChIKeyYNBHCPSRORUFMA-UHFFFAOYSA-N
XLogP2.40
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-amino-4-but-3-enyl-1,4-benzothiazin-3-one
CID 84615615
4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 4073504
4-but-3-enyl-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one
CID 84615367
4-(1-carboxyethyl)-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 84616168
4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoic acid
CID 84616152
ethyl 3-oxo-4-pentyl-1,4-benzothiazine-6-carboxylate
CID 10757135
N-[(4-fluorophenyl)methyl]-3-oxo-4-prop-2-enyl-1,4-benzothiazine-6-carboxamide
CID 5235416
ethane;ethyl 4-(4-methoxybutyl)-3-oxo-1,4-benzothiazine-6-carboxylate
CID 143729471
2-[6-(4-methylpiperidine-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetic acid
CID 53212120
N-(diaminomethylidene)-3-oxo-4-pentyl-1,4-benzothiazine-6-carboxamide
CID 10543700
4-benzyl-N-cyclooctyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4090601
4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate
CID 4116383

Frequently Asked Questions

What is the IUPAC name of 4-but-3-enyl-3-oxo-1,4-benzothiazine-6-carboxylic acid?
The IUPAC name of 4-but-3-enyl-3-oxo-1,4-benzothiazine-6-carboxylic acid (CID 84616193) is 4-but-3-enyl-3-oxo-1,4-benzothiazine-6-carboxylic acid.
What is the SMILES notation for 4-but-3-enyl-3-oxo-1,4-benzothiazine-6-carboxylic acid?
The canonical SMILES for 4-but-3-enyl-3-oxo-1,4-benzothiazine-6-carboxylic acid is C=CCCN1C(=O)CSc2ccc(C(=O)O)cc21.
What is the InChIKey of 4-but-3-enyl-3-oxo-1,4-benzothiazine-6-carboxylic acid?
The InChIKey is YNBHCPSRORUFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-2-3-6-14-10-7-9(13(16)17)4-5-11(10)18-8-12(14)15/h2,4-5,7H,1,3,6,8H2,(H,16,17).
What are the key properties of 4-but-3-enyl-3-oxo-1,4-benzothiazine-6-carboxylic acid?
4-but-3-enyl-3-oxo-1,4-benzothiazine-6-carboxylic acid has a molecular weight of 263.32 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enyl-3-oxo-1,4-benzothiazine-6-carboxylic acid is sourced from PubChem (CID 84616193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).