7-ethylsulfanyl-5-oxo-N-prop-2-enyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C12H13N3O2S2 — CID 126469220

IUPAC7-ethylsulfanyl-5-oxo-N-prop-2-enyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESC=CCNC(=O)c1c(SCC)nc2sccn2c1=O
InChIInChI=1S/C12H13N3O2S2/c1-3-5-13-9(16)8-10(18-4-2)14-12-15(11(8)17)6-7-19-12/h3,6-7H,1,4-5H2,2H3,(H,13,16)
InChIKeyFLTIHPGSVIHNBG-UHFFFAOYSA-N
MW295.39 g/mol
LogP1.78
Rot. Bonds5

About 7-ethylsulfanyl-5-oxo-N-prop-2-enyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

7-ethylsulfanyl-5-oxo-N-prop-2-enyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126469220) has the molecular formula C12H13N3O2S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 7-ethylsulfanyl-5-oxo-N-prop-2-enyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-ethylsulfanyl-5-oxo-N-prop-2-enyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126469220
Molecular FormulaC12H13N3O2S2
Molecular Weight295.39 g/mol
Exact Mass295.04
IUPAC Name7-ethylsulfanyl-5-oxo-N-prop-2-enyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESC=CCNC(=O)c1c(SCC)nc2sccn2c1=O
InChIInChI=1S/C12H13N3O2S2/c1-3-5-13-9(16)8-10(18-4-2)14-12-15(11(8)17)6-7-19-12/h3,6-7H,1,4-5H2,2H3,(H,13,16)
InChIKeyFLTIHPGSVIHNBG-UHFFFAOYSA-N
XLogP1.78
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethylsulfanyl-5-oxo-N-prop-2-enyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-ethylsulfanyl-5-oxo-N-prop-2-enyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126469220) is 7-ethylsulfanyl-5-oxo-N-prop-2-enyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-ethylsulfanyl-5-oxo-N-prop-2-enyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-ethylsulfanyl-5-oxo-N-prop-2-enyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is C=CCNC(=O)c1c(SCC)nc2sccn2c1=O.
What is the InChIKey of 7-ethylsulfanyl-5-oxo-N-prop-2-enyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is FLTIHPGSVIHNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S2/c1-3-5-13-9(16)8-10(18-4-2)14-12-15(11(8)17)6-7-19-12/h3,6-7H,1,4-5H2,2H3,(H,13,16).
What are the key properties of 7-ethylsulfanyl-5-oxo-N-prop-2-enyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
7-ethylsulfanyl-5-oxo-N-prop-2-enyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 295.39 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylsulfanyl-5-oxo-N-prop-2-enyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126469220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).