ethyl 6-[(1E)-buta-1,3-dienyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylate

C13H12N2O3S — CID 101379589

IUPACethyl 6-[(1E)-buta-1,3-dienyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylate
SMILESC=C/C=C/c1cnc2sc(C(=O)OCC)cn2c1=O
InChIInChI=1S/C13H12N2O3S/c1-3-5-6-9-7-14-13-15(11(9)16)8-10(19-13)12(17)18-4-2/h3,5-8H,1,4H2,2H3/b6-5+
InChIKeyYASZWSIPIRAVNG-AATRIKPKSA-N
MW276.32 g/mol
LogP2.13
Rot. Bonds4

About ethyl 6-[(1E)-buta-1,3-dienyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylate

ethyl 6-[(1E)-buta-1,3-dienyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylate (PubChem CID 101379589) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is ethyl 6-[(1E)-buta-1,3-dienyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(1E)-buta-1,3-dienyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylate
PubChem CID101379589
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Nameethyl 6-[(1E)-buta-1,3-dienyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylate
SMILESC=C/C=C/c1cnc2sc(C(=O)OCC)cn2c1=O
InChIInChI=1S/C13H12N2O3S/c1-3-5-6-9-7-14-13-15(11(9)16)8-10(19-13)12(17)18-4-2/h3,5-8H,1,4H2,2H3/b6-5+
InChIKeyYASZWSIPIRAVNG-AATRIKPKSA-N
XLogP2.13
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl 6-[(1E)-buta-1,3-dienyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(1E)-buta-1,3-dienyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 6-[(1E)-buta-1,3-dienyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylate (CID 101379589) is ethyl 6-[(1E)-buta-1,3-dienyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 6-[(1E)-buta-1,3-dienyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 6-[(1E)-buta-1,3-dienyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylate is C=C/C=C/c1cnc2sc(C(=O)OCC)cn2c1=O.
What is the InChIKey of ethyl 6-[(1E)-buta-1,3-dienyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylate?
The InChIKey is YASZWSIPIRAVNG-AATRIKPKSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-3-5-6-9-7-14-13-15(11(9)16)8-10(19-13)12(17)18-4-2/h3,5-8H,1,4H2,2H3/b6-5+.
What are the key properties of ethyl 6-[(1E)-buta-1,3-dienyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylate?
ethyl 6-[(1E)-buta-1,3-dienyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylate has a molecular weight of 276.32 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(1E)-buta-1,3-dienyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 101379589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).