4-(1-carboxyethyl)-3-oxo-1,4-benzothiazine-6-carboxylic acid

C12H11NO5S — CID 84616168

IUPAC4-(1-carboxyethyl)-3-oxo-1,4-benzothiazine-6-carboxylic acid
SMILESCC(C(=O)O)N1C(=O)CSc2ccc(C(=O)O)cc21
InChIInChI=1S/C12H11NO5S/c1-6(11(15)16)13-8-4-7(12(17)18)2-3-9(8)19-5-10(13)14/h2-4,6H,5H2,1H3,(H,15,16)(H,17,18)
InChIKeySKPQVPCPJYUUEF-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.30
Rot. Bonds3

About 4-(1-carboxyethyl)-3-oxo-1,4-benzothiazine-6-carboxylic acid

4-(1-carboxyethyl)-3-oxo-1,4-benzothiazine-6-carboxylic acid (PubChem CID 84616168) has the molecular formula C12H11NO5S and a molecular weight of 281.29 g/mol. Its IUPAC name is 4-(1-carboxyethyl)-3-oxo-1,4-benzothiazine-6-carboxylic acid.

Molecular Properties

Compound Name4-(1-carboxyethyl)-3-oxo-1,4-benzothiazine-6-carboxylic acid
PubChem CID84616168
Molecular FormulaC12H11NO5S
Molecular Weight281.29 g/mol
Exact Mass281.04
IUPAC Name4-(1-carboxyethyl)-3-oxo-1,4-benzothiazine-6-carboxylic acid
SMILESCC(C(=O)O)N1C(=O)CSc2ccc(C(=O)O)cc21
InChIInChI=1S/C12H11NO5S/c1-6(11(15)16)13-8-4-7(12(17)18)2-3-9(8)19-5-10(13)14/h2-4,6H,5H2,1H3,(H,15,16)(H,17,18)
InChIKeySKPQVPCPJYUUEF-UHFFFAOYSA-N
XLogP1.30
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-acetyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid
CID 84615306
4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 4073504
(2R)-2-(3-oxopyrido[3,2-b][1,4]thiazin-4-yl)propanoic acid
CID 92864013
4-but-3-enyl-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 84616193
4-methyl-3-oxo-1,4-benzothiazine-6-carboxylate
CID 4116383
6-amino-4-(4-aminobutan-2-yl)-1,4-benzothiazin-3-one
CID 117040210
2-[6-(4-methylpiperidine-1-carbonyl)-3-oxo-1,4-benzothiazin-4-yl]acetic acid
CID 53212120
1-[1-(methylamino)-1-oxopropan-2-yl]-2,3-dihydroindole-6-carboxylic acid
CID 113382483
N,N-diethyl-3-oxo-4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-benzothiazine-6-carboxamide
CID 50776976
2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)propanoic acid
CID 20887502
7-bromo-4-propan-2-yl-1,4-benzothiazin-3-one
CID 84615707
2-(2,5-dioxopyrrolidin-1-yl)propanoic acid
CID 2770225

Frequently Asked Questions

What is the IUPAC name of 4-(1-carboxyethyl)-3-oxo-1,4-benzothiazine-6-carboxylic acid?
The IUPAC name of 4-(1-carboxyethyl)-3-oxo-1,4-benzothiazine-6-carboxylic acid (CID 84616168) is 4-(1-carboxyethyl)-3-oxo-1,4-benzothiazine-6-carboxylic acid.
What is the SMILES notation for 4-(1-carboxyethyl)-3-oxo-1,4-benzothiazine-6-carboxylic acid?
The canonical SMILES for 4-(1-carboxyethyl)-3-oxo-1,4-benzothiazine-6-carboxylic acid is CC(C(=O)O)N1C(=O)CSc2ccc(C(=O)O)cc21.
What is the InChIKey of 4-(1-carboxyethyl)-3-oxo-1,4-benzothiazine-6-carboxylic acid?
The InChIKey is SKPQVPCPJYUUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5S/c1-6(11(15)16)13-8-4-7(12(17)18)2-3-9(8)19-5-10(13)14/h2-4,6H,5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-(1-carboxyethyl)-3-oxo-1,4-benzothiazine-6-carboxylic acid?
4-(1-carboxyethyl)-3-oxo-1,4-benzothiazine-6-carboxylic acid has a molecular weight of 281.29 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-carboxyethyl)-3-oxo-1,4-benzothiazine-6-carboxylic acid is sourced from PubChem (CID 84616168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).