ethyl 1-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carboxylate

C18H16N2O5S — CID 59637185

IUPACethyl 1-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)c2c(n(Cc3nc4ccccc4s3)c1=O)COC2
InChIInChI=1S/C18H16N2O5S/c1-2-25-18(23)15-16(21)10-8-24-9-12(10)20(17(15)22)7-14-19-11-5-3-4-6-13(11)26-14/h3-6,21H,2,7-9H2,1H3
InChIKeyLZTXFYKFEYWXAU-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.42
Rot. Bonds4

About ethyl 1-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carboxylate

ethyl 1-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carboxylate (PubChem CID 59637185) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is ethyl 1-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carboxylate
PubChem CID59637185
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Nameethyl 1-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)c2c(n(Cc3nc4ccccc4s3)c1=O)COC2
InChIInChI=1S/C18H16N2O5S/c1-2-25-18(23)15-16(21)10-8-24-9-12(10)20(17(15)22)7-14-19-11-5-3-4-6-13(11)26-14/h3-6,21H,2,7-9H2,1H3
InChIKeyLZTXFYKFEYWXAU-UHFFFAOYSA-N
XLogP2.42
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 1-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carboxylate (CID 59637185) is ethyl 1-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carboxylate is CCOC(=O)c1c(O)c2c(n(Cc3nc4ccccc4s3)c1=O)COC2.
What is the InChIKey of ethyl 1-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carboxylate?
The InChIKey is LZTXFYKFEYWXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-2-25-18(23)15-16(21)10-8-24-9-12(10)20(17(15)22)7-14-19-11-5-3-4-6-13(11)26-14/h3-6,21H,2,7-9H2,1H3.
What are the key properties of ethyl 1-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carboxylate?
ethyl 1-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carboxylate has a molecular weight of 372.40 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 59637185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).