2-[4-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazol-2-yl]acetic acid

C12H13NO6S — CID 70482158

IUPAC2-[4-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazol-2-yl]acetic acid
SMILESCOCCc1cccc2c1C(=O)N(CC(=O)O)S2(=O)=O
InChIInChI=1S/C12H13NO6S/c1-19-6-5-8-3-2-4-9-11(8)12(16)13(7-10(14)15)20(9,17)18/h2-4H,5-7H2,1H3,(H,14,15)
InChIKeyIFTPCUVCJPGKFN-UHFFFAOYSA-N
MW299.30 g/mol
LogP0.10
Rot. Bonds5

About 2-[4-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazol-2-yl]acetic acid

2-[4-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazol-2-yl]acetic acid (PubChem CID 70482158) has the molecular formula C12H13NO6S and a molecular weight of 299.30 g/mol. Its IUPAC name is 2-[4-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazol-2-yl]acetic acid
PubChem CID70482158
Molecular FormulaC12H13NO6S
Molecular Weight299.30 g/mol
Exact Mass299.05
IUPAC Name2-[4-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazol-2-yl]acetic acid
SMILESCOCCc1cccc2c1C(=O)N(CC(=O)O)S2(=O)=O
InChIInChI=1S/C12H13NO6S/c1-19-6-5-8-3-2-4-9-11(8)12(16)13(7-10(14)15)20(9,17)18/h2-4H,5-7H2,1H3,(H,14,15)
InChIKeyIFTPCUVCJPGKFN-UHFFFAOYSA-N
XLogP0.10
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazol-2-yl]acetic acid?
The IUPAC name of 2-[4-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazol-2-yl]acetic acid (CID 70482158) is 2-[4-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazol-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazol-2-yl]acetic acid?
The canonical SMILES for 2-[4-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazol-2-yl]acetic acid is COCCc1cccc2c1C(=O)N(CC(=O)O)S2(=O)=O.
What is the InChIKey of 2-[4-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazol-2-yl]acetic acid?
The InChIKey is IFTPCUVCJPGKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6S/c1-19-6-5-8-3-2-4-9-11(8)12(16)13(7-10(14)15)20(9,17)18/h2-4H,5-7H2,1H3,(H,14,15).
What are the key properties of 2-[4-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazol-2-yl]acetic acid?
2-[4-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazol-2-yl]acetic acid has a molecular weight of 299.30 g/mol, XLogP of 0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazol-2-yl]acetic acid is sourced from PubChem (CID 70482158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).