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

C14H12N2O3S — CID 11140758

IUPACethyl 2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate
SMILESCCOC(=O)c1c(C)nc2sc3ccccc3n2c1=O
InChIInChI=1S/C14H12N2O3S/c1-3-19-13(18)11-8(2)15-14-16(12(11)17)9-6-4-5-7-10(9)20-14/h4-7H,3H2,1-2H3
InChIKeyDABJHZYGFLPLGD-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.39
Rot. Bonds2

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

ethyl 2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate (PubChem CID 11140758) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is ethyl 2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate
PubChem CID11140758
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Nameethyl 2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate
SMILESCCOC(=O)c1c(C)nc2sc3ccccc3n2c1=O
InChIInChI=1S/C14H12N2O3S/c1-3-19-13(18)11-8(2)15-14-16(12(11)17)9-6-4-5-7-10(9)20-14/h4-7H,3H2,1-2H3
InChIKeyDABJHZYGFLPLGD-UHFFFAOYSA-N
XLogP2.39
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate (CID 11140758) is ethyl 2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate is CCOC(=O)c1c(C)nc2sc3ccccc3n2c1=O.
What is the InChIKey of ethyl 2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate?
The InChIKey is DABJHZYGFLPLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-3-19-13(18)11-8(2)15-14-16(12(11)17)9-6-4-5-7-10(9)20-14/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate?
ethyl 2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate has a molecular weight of 288.33 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate is sourced from PubChem (CID 11140758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).