ethyl (2Z,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H28N2O6S — CID 124533782

IUPACethyl (2Z,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C31H28N2O6S/c1-5-39-30(35)26-27(19-9-7-6-8-10-19)32-31-33(28(26)20-11-14-22(36-2)15-12-20)29(34)25(40-31)17-21-13-16-23(37-3)18-24(21)38-4/h6-18,28H,5H2,1-4H3/b25-17-/t28-/m1/s1
InChIKeyBGRMFNOCWCRFEM-ZPVURNRZSA-N
MW556.64 g/mol
LogP3.96
Rot. Bonds8

About ethyl (2Z,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124533782) has the molecular formula C31H28N2O6S and a molecular weight of 556.64 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124533782
Molecular FormulaC31H28N2O6S
Molecular Weight556.64 g/mol
Exact Mass556.17
IUPAC Nameethyl (2Z,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C31H28N2O6S/c1-5-39-30(35)26-27(19-9-7-6-8-10-19)32-31-33(28(26)20-11-14-22(36-2)15-12-20)29(34)25(40-31)17-21-13-16-23(37-3)18-24(21)38-4/h6-18,28H,5H2,1-4H3/b25-17-/t28-/m1/s1
InChIKeyBGRMFNOCWCRFEM-ZPVURNRZSA-N
XLogP3.96
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (2Z,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2E,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126021322
ethyl (2Z,5R)-2-[(4-methoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2720827
ethyl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5336277
ethyl (2E,5S)-2-[(2-methoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126004639
ethyl (2Z,5S)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557048
ethyl (2Z,5R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124601942
ethyl (2E)-5-(4-methoxyphenyl)-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 22307230
ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557220
ethyl (2Z)-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207545
ethyl (5S)-2-[(2,5-dimethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444000
ethyl (2E,5S)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124601996
ethyl (2Z,5R)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124533793

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124533782) is ethyl (2Z,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (2Z,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is BGRMFNOCWCRFEM-ZPVURNRZSA-N. The full InChI is InChI=1S/C31H28N2O6S/c1-5-39-30(35)26-27(19-9-7-6-8-10-19)32-31-33(28(26)20-11-14-22(36-2)15-12-20)29(34)25(40-31)17-21-13-16-23(37-3)18-24(21)38-4/h6-18,28H,5H2,1-4H3/b25-17-/t28-/m1/s1.
What are the key properties of ethyl (2Z,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 556.64 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124533782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).