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

C31H33N3O8S — CID 126173571

IUPACethyl (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C31H33N3O8S/c1-5-41-30(37)27-19(2)32-31-34(28(27)23-11-10-22(38-3)17-24(23)39-4)29(36)25(43-31)16-20-6-8-21(9-7-20)42-18-26(35)33-12-14-40-15-13-33/h6-11,16-17,28H,5,12-15,18H2,1-4H3/b25-16+/t28-/m1/s1
InChIKeyIEIZMHVUXYUYDU-RBXKPUFLSA-N
MW607.69 g/mol
LogP2.05
Rot. Bonds9

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

ethyl (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126173571) has the molecular formula C31H33N3O8S and a molecular weight of 607.69 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126173571
Molecular FormulaC31H33N3O8S
Molecular Weight607.69 g/mol
Exact Mass607.20
IUPAC Nameethyl (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C31H33N3O8S/c1-5-41-30(37)27-19(2)32-31-34(28(27)23-11-10-22(38-3)17-24(23)39-4)29(36)25(43-31)16-20-6-8-21(9-7-20)42-18-26(35)33-12-14-40-15-13-33/h6-11,16-17,28H,5,12-15,18H2,1-4H3/b25-16+/t28-/m1/s1
InChIKeyIEIZMHVUXYUYDU-RBXKPUFLSA-N
XLogP2.05
TPSA117.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.69
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

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Related Compounds

ethyl (2E,5R)-5-(2,4-dimethoxyphenyl)-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126177488
ethyl (2E,5S)-7-methyl-5-(4-methylphenyl)-2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126023341
ethyl (5R)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1037242
ethyl (2Z)-2-benzylidene-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6107780
ethyl (2E,5R)-5-(2-bromo-5-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126159121
ethyl (2E,5R)-7-methyl-5-(4-methylsulfanylphenyl)-2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126169824
ethyl (5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129441798
ethyl (2Z,5S)-5-(2,4-dimethoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2260726
ethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126159696
ethyl (2E,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126157697
(2E,5S)-5-(2,4-dimethoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126156935
ethyl (2Z,5S)-2-[[4-(diethylamino)phenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124543265

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126173571) is ethyl (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC.
What is the InChIKey of ethyl (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is IEIZMHVUXYUYDU-RBXKPUFLSA-N. The full InChI is InChI=1S/C31H33N3O8S/c1-5-41-30(37)27-19(2)32-31-34(28(27)23-11-10-22(38-3)17-24(23)39-4)29(36)25(43-31)16-20-6-8-21(9-7-20)42-18-26(35)33-12-14-40-15-13-33/h6-11,16-17,28H,5,12-15,18H2,1-4H3/b25-16+/t28-/m1/s1.
What are the key properties of ethyl (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 607.69 g/mol, XLogP of 2.05, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126173571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).