ethyl 3-pyridin-2-ylpyrrolo[2,1-b][1,3]benzothiazole-1-carboxylate

C18H14N2O2S — CID 164669365

IUPACethyl 3-pyridin-2-ylpyrrolo[2,1-b][1,3]benzothiazole-1-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccn2)c2sc3ccccc3n12
InChIInChI=1S/C18H14N2O2S/c1-2-22-18(21)15-11-12(13-7-5-6-10-19-13)17-20(15)14-8-3-4-9-16(14)23-17/h3-11H,2H2,1H3
InChIKeyYUUPLDXRANQOOY-UHFFFAOYSA-N
MW322.39 g/mol
LogP4.39
Rot. Bonds3

About ethyl 3-pyridin-2-ylpyrrolo[2,1-b][1,3]benzothiazole-1-carboxylate

ethyl 3-pyridin-2-ylpyrrolo[2,1-b][1,3]benzothiazole-1-carboxylate (PubChem CID 164669365) has the molecular formula C18H14N2O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is ethyl 3-pyridin-2-ylpyrrolo[2,1-b][1,3]benzothiazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-pyridin-2-ylpyrrolo[2,1-b][1,3]benzothiazole-1-carboxylate
PubChem CID164669365
Molecular FormulaC18H14N2O2S
Molecular Weight322.39 g/mol
Exact Mass322.08
IUPAC Nameethyl 3-pyridin-2-ylpyrrolo[2,1-b][1,3]benzothiazole-1-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccn2)c2sc3ccccc3n12
InChIInChI=1S/C18H14N2O2S/c1-2-22-18(21)15-11-12(13-7-5-6-10-19-13)17-20(15)14-8-3-4-9-16(14)23-17/h3-11H,2H2,1H3
InChIKeyYUUPLDXRANQOOY-UHFFFAOYSA-N
XLogP4.39
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-pyridin-2-ylpyrrolo[2,1-b][1,3]benzothiazole-1-carboxylate?
The IUPAC name of ethyl 3-pyridin-2-ylpyrrolo[2,1-b][1,3]benzothiazole-1-carboxylate (CID 164669365) is ethyl 3-pyridin-2-ylpyrrolo[2,1-b][1,3]benzothiazole-1-carboxylate.
What is the SMILES notation for ethyl 3-pyridin-2-ylpyrrolo[2,1-b][1,3]benzothiazole-1-carboxylate?
The canonical SMILES for ethyl 3-pyridin-2-ylpyrrolo[2,1-b][1,3]benzothiazole-1-carboxylate is CCOC(=O)c1cc(-c2ccccn2)c2sc3ccccc3n12.
What is the InChIKey of ethyl 3-pyridin-2-ylpyrrolo[2,1-b][1,3]benzothiazole-1-carboxylate?
The InChIKey is YUUPLDXRANQOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2S/c1-2-22-18(21)15-11-12(13-7-5-6-10-19-13)17-20(15)14-8-3-4-9-16(14)23-17/h3-11H,2H2,1H3.
What are the key properties of ethyl 3-pyridin-2-ylpyrrolo[2,1-b][1,3]benzothiazole-1-carboxylate?
ethyl 3-pyridin-2-ylpyrrolo[2,1-b][1,3]benzothiazole-1-carboxylate has a molecular weight of 322.39 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-pyridin-2-ylpyrrolo[2,1-b][1,3]benzothiazole-1-carboxylate is sourced from PubChem (CID 164669365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).