ethyl 2-hydroxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate

C13H10N2O4S — CID 135491546

IUPACethyl 2-hydroxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate
SMILESCCOC(=O)c1c(O)nc2sc3ccccc3n2c1=O
InChIInChI=1S/C13H10N2O4S/c1-2-19-12(18)9-10(16)14-13-15(11(9)17)7-5-3-4-6-8(7)20-13/h3-6,16H,2H2,1H3
InChIKeyMRFUMAXEOOVHTP-UHFFFAOYSA-N
MW290.30 g/mol
LogP1.79
Rot. Bonds2

About ethyl 2-hydroxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate

ethyl 2-hydroxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate (PubChem CID 135491546) has the molecular formula C13H10N2O4S and a molecular weight of 290.30 g/mol. Its IUPAC name is ethyl 2-hydroxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-hydroxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate
PubChem CID135491546
Molecular FormulaC13H10N2O4S
Molecular Weight290.30 g/mol
Exact Mass290.04
IUPAC Nameethyl 2-hydroxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate
SMILESCCOC(=O)c1c(O)nc2sc3ccccc3n2c1=O
InChIInChI=1S/C13H10N2O4S/c1-2-19-12(18)9-10(16)14-13-15(11(9)17)7-5-3-4-6-8(7)20-13/h3-6,16H,2H2,1H3
InChIKeyMRFUMAXEOOVHTP-UHFFFAOYSA-N
XLogP1.79
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate?
The IUPAC name of ethyl 2-hydroxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate (CID 135491546) is ethyl 2-hydroxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate.
What is the SMILES notation for ethyl 2-hydroxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate?
The canonical SMILES for ethyl 2-hydroxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate is CCOC(=O)c1c(O)nc2sc3ccccc3n2c1=O.
What is the InChIKey of ethyl 2-hydroxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate?
The InChIKey is MRFUMAXEOOVHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4S/c1-2-19-12(18)9-10(16)14-13-15(11(9)17)7-5-3-4-6-8(7)20-13/h3-6,16H,2H2,1H3.
What are the key properties of ethyl 2-hydroxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate?
ethyl 2-hydroxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate has a molecular weight of 290.30 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate is sourced from PubChem (CID 135491546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).