methyl 8-ethoxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-2-carboxylate

C14H12N2O4S — CID 816248

IUPACmethyl 8-ethoxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-2-carboxylate
SMILESCCOc1ccc2c(c1)sc1nc(C(=O)OC)cc(=O)n12
InChIInChI=1S/C14H12N2O4S/c1-3-20-8-4-5-10-11(6-8)21-14-15-9(13(18)19-2)7-12(17)16(10)14/h4-7H,3H2,1-2H3
InChIKeyFQGNAJNQHPQSNG-UHFFFAOYSA-N
MW304.33 g/mol
LogP2.09
Rot. Bonds3

About methyl 8-ethoxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-2-carboxylate

methyl 8-ethoxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-2-carboxylate (PubChem CID 816248) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is methyl 8-ethoxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-ethoxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-2-carboxylate
PubChem CID816248
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Namemethyl 8-ethoxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-2-carboxylate
SMILESCCOc1ccc2c(c1)sc1nc(C(=O)OC)cc(=O)n12
InChIInChI=1S/C14H12N2O4S/c1-3-20-8-4-5-10-11(6-8)21-14-15-9(13(18)19-2)7-12(17)16(10)14/h4-7H,3H2,1-2H3
InChIKeyFQGNAJNQHPQSNG-UHFFFAOYSA-N
XLogP2.09
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 8-ethoxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-2-carboxylate?
The IUPAC name of methyl 8-ethoxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-2-carboxylate (CID 816248) is methyl 8-ethoxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-2-carboxylate.
What is the SMILES notation for methyl 8-ethoxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-2-carboxylate?
The canonical SMILES for methyl 8-ethoxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-2-carboxylate is CCOc1ccc2c(c1)sc1nc(C(=O)OC)cc(=O)n12.
What is the InChIKey of methyl 8-ethoxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-2-carboxylate?
The InChIKey is FQGNAJNQHPQSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S/c1-3-20-8-4-5-10-11(6-8)21-14-15-9(13(18)19-2)7-12(17)16(10)14/h4-7H,3H2,1-2H3.
What are the key properties of methyl 8-ethoxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-2-carboxylate?
methyl 8-ethoxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-2-carboxylate has a molecular weight of 304.33 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-ethoxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-2-carboxylate is sourced from PubChem (CID 816248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).