2-[ethyl-(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]acetic acid

C14H16N2O6S — CID 119206140

IUPAC2-[ethyl-(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)c1ccc2c(c1)S(=O)(=O)N(CC)C2=O
InChIInChI=1S/C14H16N2O6S/c1-3-15(8-12(17)18)13(19)9-5-6-10-11(7-9)23(21,22)16(4-2)14(10)20/h5-7H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyJYYDWLZBWBWIPW-UHFFFAOYSA-N
MW340.36 g/mol
LogP0.40
Rot. Bonds5

About 2-[ethyl-(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]acetic acid

2-[ethyl-(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]acetic acid (PubChem CID 119206140) has the molecular formula C14H16N2O6S and a molecular weight of 340.36 g/mol. Its IUPAC name is 2-[ethyl-(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]acetic acid
PubChem CID119206140
Molecular FormulaC14H16N2O6S
Molecular Weight340.36 g/mol
Exact Mass340.07
IUPAC Name2-[ethyl-(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)c1ccc2c(c1)S(=O)(=O)N(CC)C2=O
InChIInChI=1S/C14H16N2O6S/c1-3-15(8-12(17)18)13(19)9-5-6-10-11(7-9)23(21,22)16(4-2)14(10)20/h5-7H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyJYYDWLZBWBWIPW-UHFFFAOYSA-N
XLogP0.40
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-(2-methoxyethyl)amino]acetic acid
CID 119189318
2-[2-methoxyethyl-(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]acetic acid
CID 119189523
2-[[2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl]-propan-2-ylamino]acetic acid
CID 120580812
2-[2-[ethyl(methyl)amino]ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid
CID 62641279
2-ethyl-N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 120650851
2-[2-(6-carboxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid
CID 3605604
2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid
CID 119188345
1-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 120538658
6-chloro-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 67718228
2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methoxybutanoic acid
CID 120703198
N-[3-(aminomethyl)pentan-3-yl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119572162
2-ethyl-N-[(4-methylphenyl)-phenylmethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 60527140

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]acetic acid?
The IUPAC name of 2-[ethyl-(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]acetic acid (CID 119206140) is 2-[ethyl-(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[ethyl-(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[ethyl-(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]acetic acid is CCN(CC(=O)O)C(=O)c1ccc2c(c1)S(=O)(=O)N(CC)C2=O.
What is the InChIKey of 2-[ethyl-(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]acetic acid?
The InChIKey is JYYDWLZBWBWIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6S/c1-3-15(8-12(17)18)13(19)9-5-6-10-11(7-9)23(21,22)16(4-2)14(10)20/h5-7H,3-4,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[ethyl-(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]acetic acid?
2-[ethyl-(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]acetic acid has a molecular weight of 340.36 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]acetic acid is sourced from PubChem (CID 119206140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).