ethyl (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H28Br2N2O7S — CID 126343774

IUPACethyl (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OCC)c(OC)cc3Br)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C28H28Br2N2O7S/c1-7-38-22-9-15(17(29)12-21(22)37-6)10-23-26(33)32-25(16-11-19(35-4)20(36-5)13-18(16)30)24(27(34)39-8-2)14(3)31-28(32)40-23/h9-13,25H,7-8H2,1-6H3/b23-10+/t25-/m1/s1
InChIKeyWTBZPKLJKLEEEH-KBDDUWSYSA-N
MW696.41 g/mol
LogP4.75
Rot. Bonds9

About ethyl (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126343774) has the molecular formula C28H28Br2N2O7S and a molecular weight of 696.41 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126343774
Molecular FormulaC28H28Br2N2O7S
Molecular Weight696.41 g/mol
Exact Mass694.00
IUPAC Nameethyl (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OCC)c(OC)cc3Br)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C28H28Br2N2O7S/c1-7-38-22-9-15(17(29)12-21(22)37-6)10-23-26(33)32-25(16-11-19(35-4)20(36-5)13-18(16)30)24(27(34)39-8-2)14(3)31-28(32)40-23/h9-13,25H,7-8H2,1-6H3/b23-10+/t25-/m1/s1
InChIKeyWTBZPKLJKLEEEH-KBDDUWSYSA-N
XLogP4.75
TPSA97.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.41
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-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)-2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98126682
ethyl (2Z,5S)-2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2293834
ethyl (2E)-2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5343826
ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126096109
ethyl (2E,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126093654
ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126095992
ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126090521
ethyl (2E,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(3,5-diiodo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126094662
ethyl (2E,5R)-2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98086336
ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126090269
ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126085498
ethyl (2E,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126093983

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126343774) is ethyl (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-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(OCC)c(OC)cc3Br)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br.
What is the InChIKey of ethyl (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is WTBZPKLJKLEEEH-KBDDUWSYSA-N. The full InChI is InChI=1S/C28H28Br2N2O7S/c1-7-38-22-9-15(17(29)12-21(22)37-6)10-23-26(33)32-25(16-11-19(35-4)20(36-5)13-18(16)30)24(27(34)39-8-2)14(3)31-28(32)40-23/h9-13,25H,7-8H2,1-6H3/b23-10+/t25-/m1/s1.
What are the key properties of ethyl (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 696.41 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126343774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).