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

C26H25BrN2O6S — CID 98052262

IUPACethyl (2E,5R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C26H25BrN2O6S/c1-6-35-25(31)21-14(2)28-26-29(22(21)16-7-9-17(32-3)10-8-16)24(30)20(36-26)13-15-11-18(27)23(34-5)19(12-15)33-4/h7-13,22H,6H2,1-5H3/b20-13+/t22-/m1/s1
InChIKeyVAGATPPQJOLDHM-WVWKGNOCSA-N
MW573.47 g/mol
LogP3.59
Rot. Bonds7

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

ethyl (2E,5R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98052262) has the molecular formula C26H25BrN2O6S and a molecular weight of 573.47 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID98052262
Molecular FormulaC26H25BrN2O6S
Molecular Weight573.47 g/mol
Exact Mass572.06
IUPAC Nameethyl (2E,5R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C26H25BrN2O6S/c1-6-35-25(31)21-14(2)28-26-29(22(21)16-7-9-17(32-3)10-8-16)24(30)20(36-26)13-15-11-18(27)23(34-5)19(12-15)33-4/h7-13,22H,6H2,1-5H3/b20-13+/t22-/m1/s1
InChIKeyVAGATPPQJOLDHM-WVWKGNOCSA-N
XLogP3.59
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.47
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (2E,5R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-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 (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124543503
ethyl (5S)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1001386
ethyl (2E)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5286825
ethyl 2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3313705
ethyl (2E,5R)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98068559
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,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
ethyl (2E,5S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043461
ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21209089
ethyl 2-[(3,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2858326
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-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598899

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98052262) is ethyl (2E,5R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-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(Br)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (2E,5R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is VAGATPPQJOLDHM-WVWKGNOCSA-N. The full InChI is InChI=1S/C26H25BrN2O6S/c1-6-35-25(31)21-14(2)28-26-29(22(21)16-7-9-17(32-3)10-8-16)24(30)20(36-26)13-15-11-18(27)23(34-5)19(12-15)33-4/h7-13,22H,6H2,1-5H3/b20-13+/t22-/m1/s1.
What are the key properties of ethyl (2E,5R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 573.47 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98052262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).