ethyl (2E,5S)-2-(furan-2-ylmethylidene)-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C22H20N2O4S — CID 2256676

IUPACethyl (2E,5S)-2-(furan-2-ylmethylidene)-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@H]1c1ccc(C)cc1
InChIInChI=1S/C22H20N2O4S/c1-4-27-21(26)18-14(3)23-22-24(19(18)15-9-7-13(2)8-10-15)20(25)17(29-22)12-16-6-5-11-28-16/h5-12,19H,4H2,1-3H3/b17-12+/t19-/m0/s1
InChIKeyOPHOEGXFDSYCQF-WPNIOXTASA-N
MW408.48 g/mol
LogP2.70
Rot. Bonds4

About ethyl (2E,5S)-2-(furan-2-ylmethylidene)-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-(furan-2-ylmethylidene)-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2256676) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is ethyl (2E,5S)-2-(furan-2-ylmethylidene)-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5S)-2-(furan-2-ylmethylidene)-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID2256676
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Nameethyl (2E,5S)-2-(furan-2-ylmethylidene)-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@H]1c1ccc(C)cc1
InChIInChI=1S/C22H20N2O4S/c1-4-27-21(26)18-14(3)23-22-24(19(18)15-9-7-13(2)8-10-15)20(25)17(29-22)12-16-6-5-11-28-16/h5-12,19H,4H2,1-3H3/b17-12+/t19-/m0/s1
InChIKeyOPHOEGXFDSYCQF-WPNIOXTASA-N
XLogP2.70
TPSA73.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2E)-5-(4-bromophenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 50874296
ethyl (2E)-5-(3,4-diethoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 50874311
ethyl (2Z,5R)-5-(3-ethoxy-4-methoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6547805
prop-2-enyl 2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3796940
ethyl (2Z,5R)-2-(furan-2-ylmethylidene)-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2283732
ethyl (2E,5R)-5-(2-chlorophenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2055399
ethyl (2E)-2-(furan-2-ylmethylidene)-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 50987994
ethyl (2Z,5S)-2-[(E)-3-(furan-2-yl)prop-2-enylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5431974
ethyl 5-(4-ethoxyphenyl)-2-(furan-2-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4306626
ethyl 7-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 72522873
ethyl (2E,5S)-7-methyl-5-(4-methylphenyl)-3-oxo-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126089768
prop-2-enyl 5-(3,4-dimethoxyphenyl)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3829794

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-(furan-2-ylmethylidene)-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5S)-2-(furan-2-ylmethylidene)-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2256676) is ethyl (2E,5S)-2-(furan-2-ylmethylidene)-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5S)-2-(furan-2-ylmethylidene)-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5S)-2-(furan-2-ylmethylidene)-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@H]1c1ccc(C)cc1.
What is the InChIKey of ethyl (2E,5S)-2-(furan-2-ylmethylidene)-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is OPHOEGXFDSYCQF-WPNIOXTASA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-4-27-21(26)18-14(3)23-22-24(19(18)15-9-7-13(2)8-10-15)20(25)17(29-22)12-16-6-5-11-28-16/h5-12,19H,4H2,1-3H3/b17-12+/t19-/m0/s1.
What are the key properties of ethyl (2E,5S)-2-(furan-2-ylmethylidene)-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-2-(furan-2-ylmethylidene)-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 408.48 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-2-(furan-2-ylmethylidene)-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2256676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).