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

C31H34N4O6S — CID 126157697

IUPACethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C31H34N4O6S/c1-5-40-30(38)27-20(2)32-31-35(28(27)22-8-10-23(11-9-22)33(3)4)29(37)25(42-31)18-21-6-12-24(13-7-21)41-19-26(36)34-14-16-39-17-15-34/h6-13,18,28H,5,14-17,19H2,1-4H3/b25-18+/t28-/m0/s1
InChIKeyGRJPCROOGNFHDK-MGXIGDRJSA-N
MW590.70 g/mol
LogP2.10
Rot. Bonds8

About 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

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 (PubChem CID 126157697) has the molecular formula C31H34N4O6S and a molecular weight of 590.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID126157697
Molecular FormulaC31H34N4O6S
Molecular Weight590.70 g/mol
Exact Mass590.22
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C31H34N4O6S/c1-5-40-30(38)27-20(2)32-31-35(28(27)22-8-10-23(11-9-22)33(3)4)29(37)25(42-31)18-21-6-12-24(13-7-21)41-19-26(36)34-14-16-39-17-15-34/h6-13,18,28H,5,14-17,19H2,1-4H3/b25-18+/t28-/m0/s1
InChIKeyGRJPCROOGNFHDK-MGXIGDRJSA-N
XLogP2.10
TPSA102.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.70
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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 (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 (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 (2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5339852
ethyl (2Z,5R)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2258917
(2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126159766
ethyl (2E,5S)-5-[4-(dimethylamino)phenyl]-2-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126157652
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
ethyl (2E,5S)-5-(4-fluorophenyl)-2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126177210
ethyl (2E,5R)-5-(4-fluorophenyl)-2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126177207
ethyl (2E,5R)-5-[4-(dimethylamino)phenyl]-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2286121
ethyl (2E,5R)-5-(4-methylsulfanylphenyl)-2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126175228

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is GRJPCROOGNFHDK-MGXIGDRJSA-N. The full InChI is InChI=1S/C31H34N4O6S/c1-5-40-30(38)27-20(2)32-31-35(28(27)22-8-10-23(11-9-22)33(3)4)29(37)25(42-31)18-21-6-12-24(13-7-21)41-19-26(36)34-14-16-39-17-15-34/h6-13,18,28H,5,14-17,19H2,1-4H3/b25-18+/t28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 590.70 g/mol, XLogP of 2.10, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126157697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).