4-O-ethyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C17H17N3O5S — CID 2659726

IUPAC4-O-ethyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCc2cc(=O)n3ccsc3n2)c1C
InChIInChI=1S/C17H17N3O5S/c1-4-24-15(22)13-9(2)14(18-10(13)3)16(23)25-8-11-7-12(21)20-5-6-26-17(20)19-11/h5-7,18H,4,8H2,1-3H3
InChIKeyXTJHGQGXHZDJHL-UHFFFAOYSA-N
MW375.41 g/mol
LogP2.23
Rot. Bonds5

About 4-O-ethyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

4-O-ethyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 2659726) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is 4-O-ethyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID2659726
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Name4-O-ethyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCc2cc(=O)n3ccsc3n2)c1C
InChIInChI=1S/C17H17N3O5S/c1-4-24-15(22)13-9(2)14(18-10(13)3)16(23)25-8-11-7-12(21)20-5-6-26-17(20)19-11/h5-7,18H,4,8H2,1-3H3
InChIKeyXTJHGQGXHZDJHL-UHFFFAOYSA-N
XLogP2.23
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-O-ethyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Related Compounds

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-ethylbenzoate
CID 2659498
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
CID 55380088
ethyl 5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxylate
CID 71670331
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-methyl-4-propylthiophene-2-carboxylate
CID 7683603
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 55990475
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274928
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-ethyl-5-propylthiophene-2-carboxylate
CID 7651266
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(methoxymethyl)benzoate
CID 7587802
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 7891322
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-(hydroxymethyl)-2-methylfuran-3-carboxylate
CID 42925805
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2,4-dimethoxybenzoate
CID 2659412
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methyl-4-nitrobenzoate
CID 2659443

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 2659726) is 4-O-ethyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)OCc2cc(=O)n3ccsc3n2)c1C.
What is the InChIKey of 4-O-ethyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is XTJHGQGXHZDJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-4-24-15(22)13-9(2)14(18-10(13)3)16(23)25-8-11-7-12(21)20-5-6-26-17(20)19-11/h5-7,18H,4,8H2,1-3H3.
What are the key properties of 4-O-ethyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
4-O-ethyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 375.41 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 2659726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).