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

C32H30N2O8S — CID 126198430

IUPACethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1
InChIInChI=1S/C32H30N2O8S/c1-6-40-25-16-19(12-14-24(25)38-4)28-27(31(37)41-7-2)18(3)33-32-34(28)29(35)26(43-32)17-20-13-15-23(42-20)21-10-8-9-11-22(21)30(36)39-5/h8-17,28H,6-7H2,1-5H3/b26-17+/t28-/m0/s1
InChIKeyBJALKIWSVNFITK-RGFRMHDHSA-N
MW602.67 g/mol
LogP4.25
Rot. Bonds9

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

ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126198430) has the molecular formula C32H30N2O8S and a molecular weight of 602.67 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126198430
Molecular FormulaC32H30N2O8S
Molecular Weight602.67 g/mol
Exact Mass602.17
IUPAC Nameethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1
InChIInChI=1S/C32H30N2O8S/c1-6-40-25-16-19(12-14-24(25)38-4)28-27(31(37)41-7-2)18(3)33-32-34(28)29(35)26(43-32)17-20-13-15-23(42-20)21-10-8-9-11-22(21)30(36)39-5/h8-17,28H,6-7H2,1-5H3/b26-17+/t28-/m0/s1
InChIKeyBJALKIWSVNFITK-RGFRMHDHSA-N
XLogP4.25
TPSA118.56 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.67
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

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Launch Full Analysis

Related Compounds

ethyl (5R)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442792
ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126118123
ethyl 2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3664307
ethyl (2Z,5S)-2-[[5-(4-chloro-3-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126339736
ethyl (5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129441882
ethyl (2E)-5-(4-fluorophenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 11839938
3-[5-[(Z)-[(5R)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
CID 126002269
ethyl (2E,5R)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126118555
ethyl (2E,5S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126199135
ethyl (5S)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129441985
ethyl (2Z,5R)-5-(3-ethoxy-4-methoxyphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124556913
ethyl 5-(3,4-dimethoxyphenyl)-7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2860943

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126198430) is ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1.
What is the InChIKey of ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is BJALKIWSVNFITK-RGFRMHDHSA-N. The full InChI is InChI=1S/C32H30N2O8S/c1-6-40-25-16-19(12-14-24(25)38-4)28-27(31(37)41-7-2)18(3)33-32-34(28)29(35)26(43-32)17-20-13-15-23(42-20)21-10-8-9-11-22(21)30(36)39-5/h8-17,28H,6-7H2,1-5H3/b26-17+/t28-/m0/s1.
What are the key properties of ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 602.67 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126198430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).