(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethoxybenzoate

C17H15NO7S — CID 10022457

IUPAC(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H15NO7S/c1-23-12-7-5-8-13(24-2)15(12)17(20)25-10-18-16(19)11-6-3-4-9-14(11)26(18,21)22/h3-9H,10H2,1-2H3
InChIKeyKIXMRKBFKPKBDW-UHFFFAOYSA-N
MW377.37 g/mol
LogP1.66
Rot. Bonds5

About (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethoxybenzoate

(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethoxybenzoate (PubChem CID 10022457) has the molecular formula C17H15NO7S and a molecular weight of 377.37 g/mol. Its IUPAC name is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethoxybenzoate
PubChem CID10022457
Molecular FormulaC17H15NO7S
Molecular Weight377.37 g/mol
Exact Mass377.06
IUPAC Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H15NO7S/c1-23-12-7-5-8-13(24-2)15(12)17(20)25-10-18-16(19)11-6-3-4-9-14(11)26(18,21)22/h3-9H,10H2,1-2H3
InChIKeyKIXMRKBFKPKBDW-UHFFFAOYSA-N
XLogP1.66
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethoxybenzoate?
The IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethoxybenzoate (CID 10022457) is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethoxybenzoate.
What is the SMILES notation for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethoxybenzoate?
The canonical SMILES for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)OCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethoxybenzoate?
The InChIKey is KIXMRKBFKPKBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO7S/c1-23-12-7-5-8-13(24-2)15(12)17(20)25-10-18-16(19)11-6-3-4-9-14(11)26(18,21)22/h3-9H,10H2,1-2H3.
What are the key properties of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethoxybenzoate?
(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethoxybenzoate has a molecular weight of 377.37 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethoxybenzoate is sourced from PubChem (CID 10022457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).