2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)cyclopropane-1-carboxylic acid

C12H12N2O3S — CID 117042507

IUPAC2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)cyclopropane-1-carboxylic acid
SMILESNc1ccc2c(c1)N(C1CC1C(=O)O)C(=O)CS2
InChIInChI=1S/C12H12N2O3S/c13-6-1-2-10-9(3-6)14(11(15)5-18-10)8-4-7(8)12(16)17/h1-3,7-8H,4-5,13H2,(H,16,17)
InChIKeyWIYUJKWGGDLLRX-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.18
Rot. Bonds2

About 2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)cyclopropane-1-carboxylic acid

2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)cyclopropane-1-carboxylic acid (PubChem CID 117042507) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)cyclopropane-1-carboxylic acid
PubChem CID117042507
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)cyclopropane-1-carboxylic acid
SMILESNc1ccc2c(c1)N(C1CC1C(=O)O)C(=O)CS2
InChIInChI=1S/C12H12N2O3S/c13-6-1-2-10-9(3-6)14(11(15)5-18-10)8-4-7(8)12(16)17/h1-3,7-8H,4-5,13H2,(H,16,17)
InChIKeyWIYUJKWGGDLLRX-UHFFFAOYSA-N
XLogP1.18
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)-2-oxoacetaldehyde
CID 115165953
6-amino-4-piperidin-3-yl-1,4-benzothiazin-3-one
CID 115118189
6-amino-4-(2-sulfanylacetyl)-1,4-benzothiazin-3-one
CID 115166954
6-amino-3-oxo-1,4-benzothiazine-4-carbonitrile
CID 117043158
(1R)-9-amino-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzothiazin-2-one
CID 129410149
methyl 3-(6-amino-3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 115232222
7-amino-4-cyclohexyl-1,4-benzothiazin-3-one
CID 84615614
2-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]cyclopropane-1-carboxylic acid
CID 117042652
6-amino-4-(3-chloropropyl)-1,4-benzothiazin-3-one
CID 115215433
6-amino-4-(4-aminobutan-2-yl)-1,4-benzothiazin-3-one
CID 117040210
4-methylsulfinyl-2,3-dihydro-1,4-benzothiazin-6-amine
CID 130948751
7-amino-4-(4-fluorophenyl)-1,4-benzothiazin-3-one
CID 66790832

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)cyclopropane-1-carboxylic acid (CID 117042507) is 2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)cyclopropane-1-carboxylic acid is Nc1ccc2c(c1)N(C1CC1C(=O)O)C(=O)CS2.
What is the InChIKey of 2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)cyclopropane-1-carboxylic acid?
The InChIKey is WIYUJKWGGDLLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c13-6-1-2-10-9(3-6)14(11(15)5-18-10)8-4-7(8)12(16)17/h1-3,7-8H,4-5,13H2,(H,16,17).
What are the key properties of 2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)cyclopropane-1-carboxylic acid?
2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)cyclopropane-1-carboxylic acid has a molecular weight of 264.31 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117042507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).