7-(chloromethyl)-N-ethyl-2-methoxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide

C11H12ClN3O3S — CID 118010831

IUPAC7-(chloromethyl)-N-ethyl-2-methoxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
SMILESCCNC(=O)c1c(OC)sc2nc(CCl)cc(=O)n12
InChIInChI=1S/C11H12ClN3O3S/c1-3-13-9(17)8-10(18-2)19-11-14-6(5-12)4-7(16)15(8)11/h4H,3,5H2,1-2H3,(H,13,17)
InChIKeyIVTVDNXXUUITOM-UHFFFAOYSA-N
MW301.76 g/mol
LogP1.25
Rot. Bonds4

About 7-(chloromethyl)-N-ethyl-2-methoxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide

7-(chloromethyl)-N-ethyl-2-methoxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide (PubChem CID 118010831) has the molecular formula C11H12ClN3O3S and a molecular weight of 301.76 g/mol. Its IUPAC name is 7-(chloromethyl)-N-ethyl-2-methoxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-(chloromethyl)-N-ethyl-2-methoxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
PubChem CID118010831
Molecular FormulaC11H12ClN3O3S
Molecular Weight301.76 g/mol
Exact Mass301.03
IUPAC Name7-(chloromethyl)-N-ethyl-2-methoxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
SMILESCCNC(=O)c1c(OC)sc2nc(CCl)cc(=O)n12
InChIInChI=1S/C11H12ClN3O3S/c1-3-13-9(17)8-10(18-2)19-11-14-6(5-12)4-7(16)15(8)11/h4H,3,5H2,1-2H3,(H,13,17)
InChIKeyIVTVDNXXUUITOM-UHFFFAOYSA-N
XLogP1.25
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.76
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(chloromethyl)-N-ethyl-2-methoxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-(chloromethyl)-N-ethyl-2-methoxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide (CID 118010831) is 7-(chloromethyl)-N-ethyl-2-methoxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-(chloromethyl)-N-ethyl-2-methoxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-(chloromethyl)-N-ethyl-2-methoxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide is CCNC(=O)c1c(OC)sc2nc(CCl)cc(=O)n12.
What is the InChIKey of 7-(chloromethyl)-N-ethyl-2-methoxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
The InChIKey is IVTVDNXXUUITOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O3S/c1-3-13-9(17)8-10(18-2)19-11-14-6(5-12)4-7(16)15(8)11/h4H,3,5H2,1-2H3,(H,13,17).
What are the key properties of 7-(chloromethyl)-N-ethyl-2-methoxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
7-(chloromethyl)-N-ethyl-2-methoxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide has a molecular weight of 301.76 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(chloromethyl)-N-ethyl-2-methoxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118010831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).