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

C10H9Cl2N3O2S — CID 118009525

IUPAC2-chloro-7-(chloromethyl)-N-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
SMILESCCNC(=O)c1c(Cl)sc2nc(CCl)cc(=O)n12
InChIInChI=1S/C10H9Cl2N3O2S/c1-2-13-9(17)7-8(12)18-10-14-5(4-11)3-6(16)15(7)10/h3H,2,4H2,1H3,(H,13,17)
InChIKeySWQHRXPDNTUSAB-UHFFFAOYSA-N
MW306.17 g/mol
LogP1.90
Rot. Bonds3

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

2-chloro-7-(chloromethyl)-N-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide (PubChem CID 118009525) has the molecular formula C10H9Cl2N3O2S and a molecular weight of 306.17 g/mol. Its IUPAC name is 2-chloro-7-(chloromethyl)-N-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-7-(chloromethyl)-N-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
PubChem CID118009525
Molecular FormulaC10H9Cl2N3O2S
Molecular Weight306.17 g/mol
Exact Mass304.98
IUPAC Name2-chloro-7-(chloromethyl)-N-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
SMILESCCNC(=O)c1c(Cl)sc2nc(CCl)cc(=O)n12
InChIInChI=1S/C10H9Cl2N3O2S/c1-2-13-9(17)7-8(12)18-10-14-5(4-11)3-6(16)15(7)10/h3H,2,4H2,1H3,(H,13,17)
InChIKeySWQHRXPDNTUSAB-UHFFFAOYSA-N
XLogP1.90
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.17
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-chloro-7-(chloromethyl)-N-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-chloro-7-(chloromethyl)-N-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide (CID 118009525) is 2-chloro-7-(chloromethyl)-N-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-chloro-7-(chloromethyl)-N-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-chloro-7-(chloromethyl)-N-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide is CCNC(=O)c1c(Cl)sc2nc(CCl)cc(=O)n12.
What is the InChIKey of 2-chloro-7-(chloromethyl)-N-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
The InChIKey is SWQHRXPDNTUSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2N3O2S/c1-2-13-9(17)7-8(12)18-10-14-5(4-11)3-6(16)15(7)10/h3H,2,4H2,1H3,(H,13,17).
What are the key properties of 2-chloro-7-(chloromethyl)-N-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
2-chloro-7-(chloromethyl)-N-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide has a molecular weight of 306.17 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-(chloromethyl)-N-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118009525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).