2-amino-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid

C12H16N2O3S — CID 104824487

IUPAC2-amino-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid
SMILESNc1cccc(CN2CCS(=O)CC2)c1C(=O)O
InChIInChI=1S/C12H16N2O3S/c13-10-3-1-2-9(11(10)12(15)16)8-14-4-6-18(17)7-5-14/h1-3H,4-8,13H2,(H,15,16)
InChIKeyTZVUAWUUICDWBM-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.53
Rot. Bonds3

About 2-amino-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid

2-amino-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid (PubChem CID 104824487) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-amino-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-amino-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid
PubChem CID104824487
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-amino-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid
SMILESNc1cccc(CN2CCS(=O)CC2)c1C(=O)O
InChIInChI=1S/C12H16N2O3S/c13-10-3-1-2-9(11(10)12(15)16)8-14-4-6-18(17)7-5-14/h1-3H,4-8,13H2,(H,15,16)
InChIKeyTZVUAWUUICDWBM-UHFFFAOYSA-N
XLogP0.53
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.53
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-amino-6-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzoic acid
CID 104824812
2-amino-6-[(3,4-dimethoxypyrrolidin-1-yl)methyl]benzoic acid
CID 103531128
2-amino-6-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 104824671
2-amino-6-[(3-oxopiperazin-1-yl)methyl]benzoic acid
CID 104824232
2-amino-6-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzoic acid
CID 104824853
2-amino-6-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 104824862
2-amino-6-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid
CID 104824237
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-6-aminobenzoic acid
CID 104824795
2-amino-6-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]benzoic acid
CID 104824818
2-amino-6-[(3-ethoxypiperidin-1-yl)methyl]benzoic acid
CID 104824515
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-6-aminobenzoic acid
CID 104824402
2-amino-6-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid
CID 104824948

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid?
The IUPAC name of 2-amino-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid (CID 104824487) is 2-amino-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid.
What is the SMILES notation for 2-amino-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid?
The canonical SMILES for 2-amino-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid is Nc1cccc(CN2CCS(=O)CC2)c1C(=O)O.
What is the InChIKey of 2-amino-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid?
The InChIKey is TZVUAWUUICDWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c13-10-3-1-2-9(11(10)12(15)16)8-14-4-6-18(17)7-5-14/h1-3H,4-8,13H2,(H,15,16).
What are the key properties of 2-amino-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid?
2-amino-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid has a molecular weight of 268.34 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid is sourced from PubChem (CID 104824487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).