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

C30H31N3O6S2 — CID 126169824

IUPACethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1
InChIInChI=1S/C30H31N3O6S2/c1-4-38-29(36)26-19(2)31-30-33(27(26)21-7-11-23(40-3)12-8-21)28(35)24(41-30)17-20-5-9-22(10-6-20)39-18-25(34)32-13-15-37-16-14-32/h5-12,17,27H,4,13-16,18H2,1-3H3/b24-17+/t27-/m1/s1
InChIKeyTVNPQHRNJMVJEX-QEYQTOMISA-N
MW593.73 g/mol
LogP2.76
Rot. Bonds8

About 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

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 (PubChem CID 126169824) has the molecular formula C30H31N3O6S2 and a molecular weight of 593.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID126169824
Molecular FormulaC30H31N3O6S2
Molecular Weight593.73 g/mol
Exact Mass593.17
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1
InChIInChI=1S/C30H31N3O6S2/c1-4-38-29(36)26-19(2)31-30-33(27(26)21-7-11-23(40-3)12-8-21)28(35)24(41-30)17-20-5-9-22(10-6-20)39-18-25(34)32-13-15-37-16-14-32/h5-12,17,27H,4,13-16,18H2,1-3H3/b24-17+/t27-/m1/s1
InChIKeyTVNPQHRNJMVJEX-QEYQTOMISA-N
XLogP2.76
TPSA99.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.73
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-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
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
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,5R)-5-(4-methylsulfanylphenyl)-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126158040
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,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-(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
(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
methyl 2-[(4-ethoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3385658
ethyl 2-[(4-chlorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2871095
ethyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2871692

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1.
What is the InChIKey of 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?
The InChIKey is TVNPQHRNJMVJEX-QEYQTOMISA-N. The full InChI is InChI=1S/C30H31N3O6S2/c1-4-38-29(36)26-19(2)31-30-33(27(26)21-7-11-23(40-3)12-8-21)28(35)24(41-30)17-20-5-9-22(10-6-20)39-18-25(34)32-13-15-37-16-14-32/h5-12,17,27H,4,13-16,18H2,1-3H3/b24-17+/t27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 593.73 g/mol, XLogP of 2.76, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126169824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).