ethyl (2E,5R)-2-[(2-ethylpyrazol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C23H24N4O4S — CID 51390855

IUPACethyl (2E,5R)-2-[(2-ethylpyrazol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccnn3CC)c(=O)n2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C23H24N4O4S/c1-5-26-16(11-12-24-26)13-18-21(28)27-20(15-7-9-17(30-4)10-8-15)19(22(29)31-6-2)14(3)25-23(27)32-18/h7-13,20H,5-6H2,1-4H3/b18-13+/t20-/m1/s1
InChIKeyGVQPBEZSCMMVEB-ITICKHJUSA-N
MW452.54 g/mol
LogP2.02
Rot. Bonds6

About ethyl (2E,5R)-2-[(2-ethylpyrazol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[(2-ethylpyrazol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 51390855) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[(2-ethylpyrazol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5R)-2-[(2-ethylpyrazol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID51390855
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Nameethyl (2E,5R)-2-[(2-ethylpyrazol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccnn3CC)c(=O)n2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C23H24N4O4S/c1-5-26-16(11-12-24-26)13-18-21(28)27-20(15-7-9-17(30-4)10-8-15)19(22(29)31-6-2)14(3)25-23(27)32-18/h7-13,20H,5-6H2,1-4H3/b18-13+/t20-/m1/s1
InChIKeyGVQPBEZSCMMVEB-ITICKHJUSA-N
XLogP2.02
TPSA87.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (2E,5R)-2-[(2-ethylpyrazol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2E,5S)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 997258
ethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4645278
ethyl (2Z)-5-(4-methoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5341629
ethyl (5S)-5-(4-methoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 982436
ethyl (5R)-2-[(3,4-dichlorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129443779
ethyl (2Z,5S)-5-(4-bromophenyl)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 93026991
ethyl (2E,5S)-5-(4-bromophenyl)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 27307863
ethyl 2-[(2-hydroxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4153288
ethyl (2E,5R)-2-[(4-iodophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98146186
ethyl (2E)-2-[(2-hydroxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 22304688
ethyl (2E,5S)-2-[(4-iodophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98146187
ethyl (2E)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5286952

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[(2-ethylpyrazol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5R)-2-[(2-ethylpyrazol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 51390855) is ethyl (2E,5R)-2-[(2-ethylpyrazol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5R)-2-[(2-ethylpyrazol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5R)-2-[(2-ethylpyrazol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccnn3CC)c(=O)n2[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (2E,5R)-2-[(2-ethylpyrazol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is GVQPBEZSCMMVEB-ITICKHJUSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-5-26-16(11-12-24-26)13-18-21(28)27-20(15-7-9-17(30-4)10-8-15)19(22(29)31-6-2)14(3)25-23(27)32-18/h7-13,20H,5-6H2,1-4H3/b18-13+/t20-/m1/s1.
What are the key properties of ethyl (2E,5R)-2-[(2-ethylpyrazol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5R)-2-[(2-ethylpyrazol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 452.54 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5R)-2-[(2-ethylpyrazol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 51390855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).