ethyl 2-(2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)acetate

C15H14N2O3S — CID 110273828

IUPACethyl 2-(2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)acetate
SMILESCCOC(=O)Cc1c(C)nc2sc3ccccc3n2c1=O
InChIInChI=1S/C15H14N2O3S/c1-3-20-13(18)8-10-9(2)16-15-17(14(10)19)11-6-4-5-7-12(11)21-15/h4-7H,3,8H2,1-2H3
InChIKeyQHJGEYQAHWDIKS-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.32
Rot. Bonds3

About ethyl 2-(2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)acetate

ethyl 2-(2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)acetate (PubChem CID 110273828) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is ethyl 2-(2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)acetate
PubChem CID110273828
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Nameethyl 2-(2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)acetate
SMILESCCOC(=O)Cc1c(C)nc2sc3ccccc3n2c1=O
InChIInChI=1S/C15H14N2O3S/c1-3-20-13(18)8-10-9(2)16-15-17(14(10)19)11-6-4-5-7-12(11)21-15/h4-7H,3,8H2,1-2H3
InChIKeyQHJGEYQAHWDIKS-UHFFFAOYSA-N
XLogP2.32
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)acetate?
The IUPAC name of ethyl 2-(2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)acetate (CID 110273828) is ethyl 2-(2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)acetate?
The canonical SMILES for ethyl 2-(2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)acetate is CCOC(=O)Cc1c(C)nc2sc3ccccc3n2c1=O.
What is the InChIKey of ethyl 2-(2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)acetate?
The InChIKey is QHJGEYQAHWDIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-3-20-13(18)8-10-9(2)16-15-17(14(10)19)11-6-4-5-7-12(11)21-15/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 2-(2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)acetate?
ethyl 2-(2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)acetate has a molecular weight of 302.36 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)acetate is sourced from PubChem (CID 110273828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).