ethyl 2-(1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-4-carboxylate

C15H12N2O3S — CID 102581841

IUPACethyl 2-(1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-4-carboxylate
SMILESCCOC(=O)c1cc[n+]([O-])c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C15H12N2O3S/c1-2-20-15(18)10-7-8-17(19)12(9-10)14-16-11-5-3-4-6-13(11)21-14/h3-9H,2H2,1H3
InChIKeyKMHNNKJIHTUCQM-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.77
Rot. Bonds3

About ethyl 2-(1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-4-carboxylate

ethyl 2-(1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 102581841) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is ethyl 2-(1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-4-carboxylate
PubChem CID102581841
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Nameethyl 2-(1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-4-carboxylate
SMILESCCOC(=O)c1cc[n+]([O-])c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C15H12N2O3S/c1-2-20-15(18)10-7-8-17(19)12(9-10)14-16-11-5-3-4-6-13(11)21-14/h3-9H,2H2,1H3
InChIKeyKMHNNKJIHTUCQM-UHFFFAOYSA-N
XLogP2.77
TPSA66.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of ethyl 2-(1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-4-carboxylate (CID 102581841) is ethyl 2-(1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 2-(1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 2-(1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-4-carboxylate is CCOC(=O)c1cc[n+]([O-])c(-c2nc3ccccc3s2)c1.
What is the InChIKey of ethyl 2-(1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is KMHNNKJIHTUCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-2-20-15(18)10-7-8-17(19)12(9-10)14-16-11-5-3-4-6-13(11)21-14/h3-9H,2H2,1H3.
What are the key properties of ethyl 2-(1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-4-carboxylate?
ethyl 2-(1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 300.34 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 102581841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).