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

C15H18N2O7S — CID 119189318

IUPAC2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-(2-methoxyethyl)amino]acetic acid
SMILESCCN1C(=O)c2ccc(C(=O)N(CCOC)CC(=O)O)cc2S1(=O)=O
InChIInChI=1S/C15H18N2O7S/c1-3-17-15(21)11-5-4-10(8-12(11)25(17,22)23)14(20)16(6-7-24-2)9-13(18)19/h4-5,8H,3,6-7,9H2,1-2H3,(H,18,19)
InChIKeyOYJWUADZXHNUFW-UHFFFAOYSA-N
MW370.38 g/mol
LogP0.02
Rot. Bonds7

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

2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-(2-methoxyethyl)amino]acetic acid (PubChem CID 119189318) 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)-(2-methoxyethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-(2-methoxyethyl)amino]acetic acid
PubChem CID119189318
Molecular FormulaC15H18N2O7S
Molecular Weight370.38 g/mol
Exact Mass370.08
IUPAC Name2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-(2-methoxyethyl)amino]acetic acid
SMILESCCN1C(=O)c2ccc(C(=O)N(CCOC)CC(=O)O)cc2S1(=O)=O
InChIInChI=1S/C15H18N2O7S/c1-3-17-15(21)11-5-4-10(8-12(11)25(17,22)23)14(20)16(6-7-24-2)9-13(18)19/h4-5,8H,3,6-7,9H2,1-2H3,(H,18,19)
InChIKeyOYJWUADZXHNUFW-UHFFFAOYSA-N
XLogP0.02
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-(2-methoxyethyl)amino]acetic acid?
The IUPAC name of 2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-(2-methoxyethyl)amino]acetic acid (CID 119189318) is 2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-(2-methoxyethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-(2-methoxyethyl)amino]acetic acid?
The canonical SMILES for 2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-(2-methoxyethyl)amino]acetic acid is CCN1C(=O)c2ccc(C(=O)N(CCOC)CC(=O)O)cc2S1(=O)=O.
What is the InChIKey of 2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-(2-methoxyethyl)amino]acetic acid?
The InChIKey is OYJWUADZXHNUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O7S/c1-3-17-15(21)11-5-4-10(8-12(11)25(17,22)23)14(20)16(6-7-24-2)9-13(18)19/h4-5,8H,3,6-7,9H2,1-2H3,(H,18,19).
What are the key properties of 2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-(2-methoxyethyl)amino]acetic acid?
2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-(2-methoxyethyl)amino]acetic acid has a molecular weight of 370.38 g/mol, XLogP of 0.02, 7 rotatable bonds, 1 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)-(2-methoxyethyl)amino]acetic acid is sourced from PubChem (CID 119189318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).