ethyl (2Z,5S)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-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

C38H43N3O7S — CID 126055889

IUPACethyl (2Z,5S)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-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\c3cc(C)n(-c4ccc(C(C)(C)C)cc4)c3C)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1
InChIInChI=1S/C38H43N3O7S/c1-10-46-30-19-25(12-17-29(30)48-21-32(42)45-9)34-33(36(44)47-11-2)23(4)39-37-41(34)35(43)31(49-37)20-26-18-22(3)40(24(26)5)28-15-13-27(14-16-28)38(6,7)8/h12-20,34H,10-11,21H2,1-9H3/b31-20-/t34-/m0/s1
InChIKeyRAICLKZJXMCOQK-OTHIGLTOSA-N
MW685.84 g/mol
LogP5.45
Rot. Bonds10

About ethyl (2Z,5S)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-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 (2Z,5S)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-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 126055889) has the molecular formula C38H43N3O7S and a molecular weight of 685.84 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-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 (2Z,5S)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-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 CID126055889
Molecular FormulaC38H43N3O7S
Molecular Weight685.84 g/mol
Exact Mass685.28
IUPAC Nameethyl (2Z,5S)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-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\c3cc(C)n(-c4ccc(C(C)(C)C)cc4)c3C)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1
InChIInChI=1S/C38H43N3O7S/c1-10-46-30-19-25(12-17-29(30)48-21-32(42)45-9)34-33(36(44)47-11-2)23(4)39-37-41(34)35(43)31(49-37)20-26-18-22(3)40(24(26)5)28-15-13-27(14-16-28)38(6,7)8/h12-20,34H,10-11,21H2,1-9H3/b31-20-/t34-/m0/s1
InChIKeyRAICLKZJXMCOQK-OTHIGLTOSA-N
XLogP5.45
TPSA110.35 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.84
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze ethyl (2Z,5S)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-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

ethyl (2Z,5S)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126045361
ethyl (2E,5S)-2-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-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 126039254
ethyl (2Z,5S)-2-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-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 126042840
ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-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 126044750
ethyl (2E,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126053688
ethyl (2E,5R)-2-[[1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-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 126045969
4-[3-[[(5R)-6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 129444787
4-[3-[[(5S)-6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 129444788
ethyl (2E)-5-(3-ethoxy-4-methoxyphenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21206644
ethyl (2Z,5R)-5-(3-ethoxy-4-methoxyphenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124649510
ethyl (2E,5S)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042160
ethyl (2E,5R)-2-[[5-chloro-2-(2-ethoxy-2-oxoethoxy)phenyl]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 126045799

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-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 (2Z,5S)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-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 126055889) is ethyl (2Z,5S)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-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 (2Z,5S)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-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 (2Z,5S)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-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\c3cc(C)n(-c4ccc(C(C)(C)C)cc4)c3C)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1.
What is the InChIKey of ethyl (2Z,5S)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-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 RAICLKZJXMCOQK-OTHIGLTOSA-N. The full InChI is InChI=1S/C38H43N3O7S/c1-10-46-30-19-25(12-17-29(30)48-21-32(42)45-9)34-33(36(44)47-11-2)23(4)39-37-41(34)35(43)31(49-37)20-26-18-22(3)40(24(26)5)28-15-13-27(14-16-28)38(6,7)8/h12-20,34H,10-11,21H2,1-9H3/b31-20-/t34-/m0/s1.
What are the key properties of ethyl (2Z,5S)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-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 (2Z,5S)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-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 685.84 g/mol, XLogP of 5.45, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5S)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-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 126055889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).