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

C32H28Cl2N2O8S — CID 126037847

IUPACethyl (2E,5S)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1
InChIInChI=1S/C32H28Cl2N2O8S/c1-5-41-25-14-19(8-11-24(25)43-16-27(37)40-4)29-28(31(39)42-6-2)17(3)35-32-36(29)30(38)26(45-32)15-20-9-12-23(44-20)18-7-10-21(33)22(34)13-18/h7-15,29H,5-6,16H2,1-4H3/b26-15+/t29-/m0/s1
InChIKeyAOHDLELMFVWQJT-DVUZPASPSA-N
MW671.56 g/mol
LogP5.32
Rot. Bonds10

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

ethyl (2E,5S)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126037847) has the molecular formula C32H28Cl2N2O8S and a molecular weight of 671.56 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5S)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126037847
Molecular FormulaC32H28Cl2N2O8S
Molecular Weight671.56 g/mol
Exact Mass670.09
IUPAC Nameethyl (2E,5S)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1
InChIInChI=1S/C32H28Cl2N2O8S/c1-5-41-25-14-19(8-11-24(25)43-16-27(37)40-4)29-28(31(39)42-6-2)17(3)35-32-36(29)30(38)26(45-32)15-20-9-12-23(44-20)18-7-10-21(33)22(34)13-18/h7-15,29H,5-6,16H2,1-4H3/b26-15+/t29-/m0/s1
InChIKeyAOHDLELMFVWQJT-DVUZPASPSA-N
XLogP5.32
TPSA118.56 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500671.56
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

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Related Compounds

2-chloro-4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 126049600
4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 126040046
ethyl (2E,5R)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126047414
ethyl (2Z,5S)-2-[[5-(2-chloro-5-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126037559
3-[5-[(E)-[(5S)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 126044349
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
2-chloro-4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 126004261
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,5S)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043781
ethyl (2E,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126054931
ethyl (2Z,5S)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2255471
2-chloro-5-[5-[(Z)-[5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 46495416

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5S)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126037847) is ethyl (2E,5S)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5S)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5S)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-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(-c4ccc(Cl)c(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1.
What is the InChIKey of ethyl (2E,5S)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is AOHDLELMFVWQJT-DVUZPASPSA-N. The full InChI is InChI=1S/C32H28Cl2N2O8S/c1-5-41-25-14-19(8-11-24(25)43-16-27(37)40-4)29-28(31(39)42-6-2)17(3)35-32-36(29)30(38)26(45-32)15-20-9-12-23(44-20)18-7-10-21(33)22(34)13-18/h7-15,29H,5-6,16H2,1-4H3/b26-15+/t29-/m0/s1.
What are the key properties of ethyl (2E,5S)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 671.56 g/mol, XLogP of 5.32, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126037847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).