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

C25H23BrN2O4S — CID 2256834

IUPACethyl (2Z,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Br)c3)c(=O)n2[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C25H23BrN2O4S/c1-5-32-24(30)21-15(3)27-25-28(22(21)17-9-6-14(2)7-10-17)23(29)20(33-25)13-16-8-11-19(31-4)18(26)12-16/h6-13,22H,5H2,1-4H3/b20-13-/t22-/m1/s1
InChIKeyXOQMGVKXSBSJEX-VLOXRPPESA-N
MW527.44 g/mol
LogP3.88
Rot. Bonds5

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

ethyl (2Z,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2256834) has the molecular formula C25H23BrN2O4S and a molecular weight of 527.44 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID2256834
Molecular FormulaC25H23BrN2O4S
Molecular Weight527.44 g/mol
Exact Mass526.06
IUPAC Nameethyl (2Z,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Br)c3)c(=O)n2[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C25H23BrN2O4S/c1-5-32-24(30)21-15(3)27-25-28(22(21)17-9-6-14(2)7-10-17)23(29)20(33-25)13-16-8-11-19(31-4)18(26)12-16/h6-13,22H,5H2,1-4H3/b20-13-/t22-/m1/s1
InChIKeyXOQMGVKXSBSJEX-VLOXRPPESA-N
XLogP3.88
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.44
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl (2Z,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-(4-bromophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126009011
ethyl (2Z,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98135321
ethyl (2Z,5S)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98135322
ethyl (2Z,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124554445
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124602287
ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(3-iodo-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124597319
ethyl (2Z,5S)-2-[(3-bromo-4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124543479
ethyl (2Z,5R)-2-[(3-bromo-4-methylphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124543381
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124529410
ethyl (2Z,5R)-5-(4-bromophenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124554645
ethyl 5-(4-bromophenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4508249
ethyl (2E,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2256808

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2256834) is ethyl (2Z,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Br)c3)c(=O)n2[C@@H]1c1ccc(C)cc1.
What is the InChIKey of ethyl (2Z,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is XOQMGVKXSBSJEX-VLOXRPPESA-N. The full InChI is InChI=1S/C25H23BrN2O4S/c1-5-32-24(30)21-15(3)27-25-28(22(21)17-9-6-14(2)7-10-17)23(29)20(33-25)13-16-8-11-19(31-4)18(26)12-16/h6-13,22H,5H2,1-4H3/b20-13-/t22-/m1/s1.
What are the key properties of ethyl (2Z,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 527.44 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2256834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).