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

C15H18N2O7S — CID 120703198

IUPAC2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methoxybutanoic acid
SMILESCCN1C(=O)c2ccc(C(=O)NC(CCOC)C(=O)O)cc2S1(=O)=O
InChIInChI=1S/C15H18N2O7S/c1-3-17-14(19)10-5-4-9(8-12(10)25(17,22)23)13(18)16-11(15(20)21)6-7-24-2/h4-5,8,11H,3,6-7H2,1-2H3,(H,16,18)(H,20,21)
InChIKeyAQFHGUJQVNBJPK-UHFFFAOYSA-N
MW370.38 g/mol
LogP0.07
Rot. Bonds7

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

2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methoxybutanoic acid (PubChem CID 120703198) has the molecular formula C15H18N2O7S and a molecular weight of 370.38 g/mol. Its IUPAC name is 2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methoxybutanoic acid
PubChem CID120703198
Molecular FormulaC15H18N2O7S
Molecular Weight370.38 g/mol
Exact Mass370.08
IUPAC Name2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methoxybutanoic acid
SMILESCCN1C(=O)c2ccc(C(=O)NC(CCOC)C(=O)O)cc2S1(=O)=O
InChIInChI=1S/C15H18N2O7S/c1-3-17-14(19)10-5-4-9(8-12(10)25(17,22)23)13(18)16-11(15(20)21)6-7-24-2/h4-5,8,11H,3,6-7H2,1-2H3,(H,16,18)(H,20,21)
InChIKeyAQFHGUJQVNBJPK-UHFFFAOYSA-N
XLogP0.07
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methoxybutanoic acid with MolForge

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Related Compounds

2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid
CID 119188345
2-ethyl-N-[(4-methylphenyl)-phenylmethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 60527140
2-[(3,4-diethoxybenzoyl)amino]-4-methoxybutanoic acid
CID 120702074
1-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 120538658
2-[(4-ethoxy-3-methoxybenzoyl)amino]-4-methoxybutanoic acid
CID 120702980
N-(3-aminobutyl)-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119497667
N-[3-(aminomethyl)pentan-3-yl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119572162
N-(2,4-difluorophenyl)-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 60527504
2-ethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 53276863
2-ethyl-N-(3-methylcyclohexyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 60531420
2-[(4-tert-butylbenzoyl)amino]-4-methoxybutanoic acid
CID 62478568
2-[(4-fluorobenzoyl)amino]-4-methoxybutanoic acid
CID 62478213

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methoxybutanoic acid?
The IUPAC name of 2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methoxybutanoic acid (CID 120703198) is 2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methoxybutanoic acid is CCN1C(=O)c2ccc(C(=O)NC(CCOC)C(=O)O)cc2S1(=O)=O.
What is the InChIKey of 2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methoxybutanoic acid?
The InChIKey is AQFHGUJQVNBJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O7S/c1-3-17-14(19)10-5-4-9(8-12(10)25(17,22)23)13(18)16-11(15(20)21)6-7-24-2/h4-5,8,11H,3,6-7H2,1-2H3,(H,16,18)(H,20,21).
What are the key properties of 2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methoxybutanoic acid?
2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methoxybutanoic acid has a molecular weight of 370.38 g/mol, XLogP of 0.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methoxybutanoic acid is sourced from PubChem (CID 120703198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).