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

C26H24BrClN2O5S — CID 126093654

IUPACethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br
InChIInChI=1S/C26H24BrClN2O5S/c1-5-34-20-13-17(27)16(12-19(20)33-4)23-22(25(32)35-6-2)14(3)29-26-30(23)24(31)21(36-26)11-15-9-7-8-10-18(15)28/h7-13,23H,5-6H2,1-4H3/b21-11+/t23-/m1/s1
InChIKeyCAILVHYCLSZTJM-YLVTVWEBSA-N
MW591.91 g/mol
LogP4.62
Rot. Bonds7

About 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

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 (PubChem CID 126093654) has the molecular formula C26H24BrClN2O5S and a molecular weight of 591.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID126093654
Molecular FormulaC26H24BrClN2O5S
Molecular Weight591.91 g/mol
Exact Mass590.03
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br
InChIInChI=1S/C26H24BrClN2O5S/c1-5-34-20-13-17(27)16(12-19(20)33-4)23-22(25(32)35-6-2)14(3)29-26-30(23)24(31)21(36-26)11-15-9-7-8-10-18(15)28/h7-13,23H,5-6H2,1-4H3/b21-11+/t23-/m1/s1
InChIKeyCAILVHYCLSZTJM-YLVTVWEBSA-N
XLogP4.62
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.91
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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,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 (2Z,5S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124543977
ethyl (2Z,5R)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124543978
ethyl (2E,5S)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126084401
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 (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,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,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98219947
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br.
What is the InChIKey of 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?
The InChIKey is CAILVHYCLSZTJM-YLVTVWEBSA-N. The full InChI is InChI=1S/C26H24BrClN2O5S/c1-5-34-20-13-17(27)16(12-19(20)33-4)23-22(25(32)35-6-2)14(3)29-26-30(23)24(31)21(36-26)11-15-9-7-8-10-18(15)28/h7-13,23H,5-6H2,1-4H3/b21-11+/t23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 591.91 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126093654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).