4-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-methylamino]butanoic acid

C15H18N2O6S — CID 119173023

IUPAC4-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-methylamino]butanoic acid
SMILESCCN1C(=O)c2ccc(C(=O)N(C)CCCC(=O)O)cc2S1(=O)=O
InChIInChI=1S/C15H18N2O6S/c1-3-17-15(21)11-7-6-10(9-12(11)24(17,22)23)14(20)16(2)8-4-5-13(18)19/h6-7,9H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyXMEKJVASEUQEKA-UHFFFAOYSA-N
MW354.38 g/mol
LogP0.79
Rot. Bonds6

About 4-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-methylamino]butanoic acid

4-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-methylamino]butanoic acid (PubChem CID 119173023) has the molecular formula C15H18N2O6S and a molecular weight of 354.38 g/mol. Its IUPAC name is 4-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-methylamino]butanoic acid
PubChem CID119173023
Molecular FormulaC15H18N2O6S
Molecular Weight354.38 g/mol
Exact Mass354.09
IUPAC Name4-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-methylamino]butanoic acid
SMILESCCN1C(=O)c2ccc(C(=O)N(C)CCCC(=O)O)cc2S1(=O)=O
InChIInChI=1S/C15H18N2O6S/c1-3-17-15(21)11-7-6-10(9-12(11)24(17,22)23)14(20)16(2)8-4-5-13(18)19/h6-7,9H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyXMEKJVASEUQEKA-UHFFFAOYSA-N
XLogP0.79
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 50.79
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-[ethyl(methyl)amino]ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid
CID 62641279
4-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-methylamino]butanoic acid
CID 119173041
2-ethyl-N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 120650851
N-butyl-N,2-dimethyl-1,3-dioxoisoindole-5-carboxamide
CID 32906535
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
4-[(4-acetylbenzoyl)-methylamino]butanoic acid
CID 119172709
2-ethyl-1,1,3-trioxo-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide
CID 119514890
1-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 120538658
N-methyl-1,1,3-trioxo-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 55960540
4-[(3-chloro-4-iodobenzoyl)-methylamino]butanoic acid
CID 103803012

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-methylamino]butanoic acid?
The IUPAC name of 4-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-methylamino]butanoic acid (CID 119173023) is 4-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-methylamino]butanoic acid is CCN1C(=O)c2ccc(C(=O)N(C)CCCC(=O)O)cc2S1(=O)=O.
What is the InChIKey of 4-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-methylamino]butanoic acid?
The InChIKey is XMEKJVASEUQEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6S/c1-3-17-15(21)11-7-6-10(9-12(11)24(17,22)23)14(20)16(2)8-4-5-13(18)19/h6-7,9H,3-5,8H2,1-2H3,(H,18,19).
What are the key properties of 4-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-methylamino]butanoic acid?
4-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-methylamino]butanoic acid has a molecular weight of 354.38 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-methylamino]butanoic acid is sourced from PubChem (CID 119173023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).