dimethyl 2-(2-oxo-1,3-benzothiazol-3-yl)propanedioate

C12H11NO5S — CID 4608224

IUPACdimethyl 2-(2-oxo-1,3-benzothiazol-3-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)n1c(=O)sc2ccccc21
InChIInChI=1S/C12H11NO5S/c1-17-10(14)9(11(15)18-2)13-7-5-3-4-6-8(7)19-12(13)16/h3-6,9H,1-2H3
InChIKeyDOJHCILQVMJRCE-UHFFFAOYSA-N
MW281.29 g/mol
LogP0.95
Rot. Bonds3

About dimethyl 2-(2-oxo-1,3-benzothiazol-3-yl)propanedioate

dimethyl 2-(2-oxo-1,3-benzothiazol-3-yl)propanedioate (PubChem CID 4608224) has the molecular formula C12H11NO5S and a molecular weight of 281.29 g/mol. Its IUPAC name is dimethyl 2-(2-oxo-1,3-benzothiazol-3-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-oxo-1,3-benzothiazol-3-yl)propanedioate
PubChem CID4608224
Molecular FormulaC12H11NO5S
Molecular Weight281.29 g/mol
Exact Mass281.04
IUPAC Namedimethyl 2-(2-oxo-1,3-benzothiazol-3-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)n1c(=O)sc2ccccc21
InChIInChI=1S/C12H11NO5S/c1-17-10(14)9(11(15)18-2)13-7-5-3-4-6-8(7)19-12(13)16/h3-6,9H,1-2H3
InChIKeyDOJHCILQVMJRCE-UHFFFAOYSA-N
XLogP0.95
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-oxo-1,3-benzothiazol-3-yl)propanedioate?
The IUPAC name of dimethyl 2-(2-oxo-1,3-benzothiazol-3-yl)propanedioate (CID 4608224) is dimethyl 2-(2-oxo-1,3-benzothiazol-3-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(2-oxo-1,3-benzothiazol-3-yl)propanedioate?
The canonical SMILES for dimethyl 2-(2-oxo-1,3-benzothiazol-3-yl)propanedioate is COC(=O)C(C(=O)OC)n1c(=O)sc2ccccc21.
What is the InChIKey of dimethyl 2-(2-oxo-1,3-benzothiazol-3-yl)propanedioate?
The InChIKey is DOJHCILQVMJRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5S/c1-17-10(14)9(11(15)18-2)13-7-5-3-4-6-8(7)19-12(13)16/h3-6,9H,1-2H3.
What are the key properties of dimethyl 2-(2-oxo-1,3-benzothiazol-3-yl)propanedioate?
dimethyl 2-(2-oxo-1,3-benzothiazol-3-yl)propanedioate has a molecular weight of 281.29 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-oxo-1,3-benzothiazol-3-yl)propanedioate is sourced from PubChem (CID 4608224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).