ethyl 7-methyl-3-oxo-5-phenyl-2-(pyridin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C22H19N3O3S — CID 2848975

IUPACethyl 7-methyl-3-oxo-5-phenyl-2-(pyridin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccccn3)c(=O)n2C1c1ccccc1
InChIInChI=1S/C22H19N3O3S/c1-3-28-21(27)18-14(2)24-22-25(19(18)15-9-5-4-6-10-15)20(26)17(29-22)13-16-11-7-8-12-23-16/h4-13,19H,3H2,1-2H3
InChIKeyISJRCLNJWNXODJ-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.19
Rot. Bonds4

About ethyl 7-methyl-3-oxo-5-phenyl-2-(pyridin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 7-methyl-3-oxo-5-phenyl-2-(pyridin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2848975) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is ethyl 7-methyl-3-oxo-5-phenyl-2-(pyridin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-methyl-3-oxo-5-phenyl-2-(pyridin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID2848975
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Nameethyl 7-methyl-3-oxo-5-phenyl-2-(pyridin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccccn3)c(=O)n2C1c1ccccc1
InChIInChI=1S/C22H19N3O3S/c1-3-28-21(27)18-14(2)24-22-25(19(18)15-9-5-4-6-10-15)20(26)17(29-22)13-16-11-7-8-12-23-16/h4-13,19H,3H2,1-2H3
InChIKeyISJRCLNJWNXODJ-UHFFFAOYSA-N
XLogP2.19
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-2-(pyridin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2916814
ethyl (2E)-2-benzylidene-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5334088
ethyl (2Z,5S)-2-[(2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5443639
ethyl (2E,5S)-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-2-(pyridin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2720718
ethyl (2E,5R)-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-2-(pyridin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2720722
ethyl (2E,5S)-2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2140268
ethyl (2E)-7-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 19590059
4-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid
CID 2719173
ethyl (2Z,5S)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40624042
ethyl (2E,5R)-7-methyl-3-oxo-5-phenyl-2-(1H-pyrrol-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 39708515
ethyl (2E,5S)-7-methyl-3-oxo-5-phenyl-2-(thiophen-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2554873
ethyl 2-[(2-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2853807

Frequently Asked Questions

What is the IUPAC name of ethyl 7-methyl-3-oxo-5-phenyl-2-(pyridin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-methyl-3-oxo-5-phenyl-2-(pyridin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2848975) is ethyl 7-methyl-3-oxo-5-phenyl-2-(pyridin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-methyl-3-oxo-5-phenyl-2-(pyridin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-methyl-3-oxo-5-phenyl-2-(pyridin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccn3)c(=O)n2C1c1ccccc1.
What is the InChIKey of ethyl 7-methyl-3-oxo-5-phenyl-2-(pyridin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is ISJRCLNJWNXODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-3-28-21(27)18-14(2)24-22-25(19(18)15-9-5-4-6-10-15)20(26)17(29-22)13-16-11-7-8-12-23-16/h4-13,19H,3H2,1-2H3.
What are the key properties of ethyl 7-methyl-3-oxo-5-phenyl-2-(pyridin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl 7-methyl-3-oxo-5-phenyl-2-(pyridin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 405.48 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methyl-3-oxo-5-phenyl-2-(pyridin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2848975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).