(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate

C13H9ClN4O3S2 — CID 42932660

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCSc1ncc(Cl)c(C(=O)OCc2cc(=O)n3ccsc3n2)n1
InChIInChI=1S/C13H9ClN4O3S2/c1-22-12-15-5-8(14)10(17-12)11(20)21-6-7-4-9(19)18-2-3-23-13(18)16-7/h2-5H,6H2,1H3
InChIKeyGYNLGMCTVDMPRK-UHFFFAOYSA-N
MW368.83 g/mol
LogP2.28
Rot. Bonds4

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate (PubChem CID 42932660) has the molecular formula C13H9ClN4O3S2 and a molecular weight of 368.83 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
PubChem CID42932660
Molecular FormulaC13H9ClN4O3S2
Molecular Weight368.83 g/mol
Exact Mass367.98
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCSc1ncc(Cl)c(C(=O)OCc2cc(=O)n3ccsc3n2)n1
InChIInChI=1S/C13H9ClN4O3S2/c1-22-12-15-5-8(14)10(17-12)11(20)21-6-7-4-9(19)18-2-3-23-13(18)16-7/h2-5H,6H2,1H3
InChIKeyGYNLGMCTVDMPRK-UHFFFAOYSA-N
XLogP2.28
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.83
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate (CID 42932660) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate is CSc1ncc(Cl)c(C(=O)OCc2cc(=O)n3ccsc3n2)n1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The InChIKey is GYNLGMCTVDMPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O3S2/c1-22-12-15-5-8(14)10(17-12)11(20)21-6-7-4-9(19)18-2-3-23-13(18)16-7/h2-5H,6H2,1H3.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate has a molecular weight of 368.83 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate is sourced from PubChem (CID 42932660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).