ethyl (2Z,5R)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H36N2O6S — CID 124539462

IUPACethyl (2Z,5R)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3ccc(-c4cccc(C(=O)OCC)c4)o3)c2=O)=N1
InChIInChI=1S/C35H36N2O6S/c1-6-10-27-30(34(40)42-8-3)31(23-15-13-22(14-16-23)21(4)5)37-32(38)29(44-35(37)36-27)20-26-17-18-28(43-26)24-11-9-12-25(19-24)33(39)41-7-2/h9,11-21,31H,6-8,10H2,1-5H3/b29-20-/t31-/m1/s1
InChIKeyHTNMKURDIDZELH-ITNAUSPISA-N
MW612.75 g/mol
LogP6.14
Rot. Bonds10

About ethyl (2Z,5R)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124539462) has the molecular formula C35H36N2O6S and a molecular weight of 612.75 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124539462
Molecular FormulaC35H36N2O6S
Molecular Weight612.75 g/mol
Exact Mass612.23
IUPAC Nameethyl (2Z,5R)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3ccc(-c4cccc(C(=O)OCC)c4)o3)c2=O)=N1
InChIInChI=1S/C35H36N2O6S/c1-6-10-27-30(34(40)42-8-3)31(23-15-13-22(14-16-23)21(4)5)37-32(38)29(44-35(37)36-27)20-26-17-18-28(43-26)24-11-9-12-25(19-24)33(39)41-7-2/h9,11-21,31H,6-8,10H2,1-5H3/b29-20-/t31-/m1/s1
InChIKeyHTNMKURDIDZELH-ITNAUSPISA-N
XLogP6.14
TPSA100.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.75
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (2Z,5R)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[[5-(3-propoxycarbonylphenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3889442
3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 98071174
3-[5-[(E)-[6-ethoxycarbonyl-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 17387070
3-[5-[(Z)-[6-ethoxycarbonyl-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 6156050
ethyl (2E,5S)-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126116615
ethyl (2Z,5R)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98094079
ethyl (2Z,5R)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124556889
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126048181
ethyl (2Z,5R)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557432
ethyl (2E,5R)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126196961
ethyl 5-(4-chlorophenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5082911
ethyl (2Z,5R)-2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124539478

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124539462) is ethyl (2Z,5R)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3ccc(-c4cccc(C(=O)OCC)c4)o3)c2=O)=N1.
What is the InChIKey of ethyl (2Z,5R)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is HTNMKURDIDZELH-ITNAUSPISA-N. The full InChI is InChI=1S/C35H36N2O6S/c1-6-10-27-30(34(40)42-8-3)31(23-15-13-22(14-16-23)21(4)5)37-32(38)29(44-35(37)36-27)20-26-17-18-28(43-26)24-11-9-12-25(19-24)33(39)41-7-2/h9,11-21,31H,6-8,10H2,1-5H3/b29-20-/t31-/m1/s1.
What are the key properties of ethyl (2Z,5R)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 612.75 g/mol, XLogP of 6.14, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124539462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).