2-amino-3-(1-oxo-1,4-thiazinan-4-yl)benzoic acid

C11H14N2O3S — CID 115545411

IUPAC2-amino-3-(1-oxo-1,4-thiazinan-4-yl)benzoic acid
SMILESNc1c(C(=O)O)cccc1N1CCS(=O)CC1
InChIInChI=1S/C11H14N2O3S/c12-10-8(11(14)15)2-1-3-9(10)13-4-6-17(16)7-5-13/h1-3H,4-7,12H2,(H,14,15)
InChIKeyLVRGDDZXXGACAQ-UHFFFAOYSA-N
MW254.31 g/mol
LogP0.54
Rot. Bonds2

About 2-amino-3-(1-oxo-1,4-thiazinan-4-yl)benzoic acid

2-amino-3-(1-oxo-1,4-thiazinan-4-yl)benzoic acid (PubChem CID 115545411) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-amino-3-(1-oxo-1,4-thiazinan-4-yl)benzoic acid.

Molecular Properties

Compound Name2-amino-3-(1-oxo-1,4-thiazinan-4-yl)benzoic acid
PubChem CID115545411
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name2-amino-3-(1-oxo-1,4-thiazinan-4-yl)benzoic acid
SMILESNc1c(C(=O)O)cccc1N1CCS(=O)CC1
InChIInChI=1S/C11H14N2O3S/c12-10-8(11(14)15)2-1-3-9(10)13-4-6-17(16)7-5-13/h1-3H,4-7,12H2,(H,14,15)
InChIKeyLVRGDDZXXGACAQ-UHFFFAOYSA-N
XLogP0.54
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.54
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-3-(4-methylsulfonylpiperazin-1-yl)benzoic acid
CID 115546018
2-amino-3-(4-tert-butylpiperidin-1-yl)benzoic acid
CID 115545789
3-amino-2-(1-oxo-1,4-thiazinan-4-yl)benzamide
CID 112578510
2-amino-3-(3,3-dimethylpiperidin-1-yl)benzoic acid
CID 115546247
2-amino-3-(3,3,4-trimethylpiperazin-1-yl)benzoic acid
CID 115546139
2-aminobenzene-1,3-dicarboxylic acid;cobalt
CID 174944347
2-amino-3-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid
CID 115546052
4-(2-amino-3-methoxycarbonylphenyl)piperazine-1-carboxylic acid
CID 176889718
methyl 2-amino-3-(4-phenylpiperazin-1-yl)benzoate
CID 170180022
(E)-3-[2-chloro-6-(1-oxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid
CID 109375802
2-amino-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzoic acid
CID 115546412
2-amino-3-(2-methylpyrrolidin-1-yl)benzoic acid
CID 115544084

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1-oxo-1,4-thiazinan-4-yl)benzoic acid?
The IUPAC name of 2-amino-3-(1-oxo-1,4-thiazinan-4-yl)benzoic acid (CID 115545411) is 2-amino-3-(1-oxo-1,4-thiazinan-4-yl)benzoic acid.
What is the SMILES notation for 2-amino-3-(1-oxo-1,4-thiazinan-4-yl)benzoic acid?
The canonical SMILES for 2-amino-3-(1-oxo-1,4-thiazinan-4-yl)benzoic acid is Nc1c(C(=O)O)cccc1N1CCS(=O)CC1.
What is the InChIKey of 2-amino-3-(1-oxo-1,4-thiazinan-4-yl)benzoic acid?
The InChIKey is LVRGDDZXXGACAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c12-10-8(11(14)15)2-1-3-9(10)13-4-6-17(16)7-5-13/h1-3H,4-7,12H2,(H,14,15).
What are the key properties of 2-amino-3-(1-oxo-1,4-thiazinan-4-yl)benzoic acid?
2-amino-3-(1-oxo-1,4-thiazinan-4-yl)benzoic acid has a molecular weight of 254.31 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1-oxo-1,4-thiazinan-4-yl)benzoic acid is sourced from PubChem (CID 115545411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).