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

C26H24Br2N2O6S — CID 124597301

IUPACethyl (2E,5R)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-5-(3-bromo-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)cc3OC)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1
InChIInChI=1S/C26H24Br2N2O6S/c1-6-36-25(32)22-13(2)29-26-30(23(22)14-7-8-18(33-3)16(27)9-14)24(31)21(37-26)11-15-10-17(28)20(35-5)12-19(15)34-4/h7-12,23H,6H2,1-5H3/b21-11+/t23-/m1/s1
InChIKeyCPFFOVKHEWQNSS-YLVTVWEBSA-N
MW652.36 g/mol
LogP4.35
Rot. Bonds7

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

ethyl (2E,5R)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124597301) has the molecular formula C26H24Br2N2O6S and a molecular weight of 652.36 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5R)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124597301
Molecular FormulaC26H24Br2N2O6S
Molecular Weight652.36 g/mol
Exact Mass649.97
IUPAC Nameethyl (2E,5R)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-5-(3-bromo-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)cc3OC)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1
InChIInChI=1S/C26H24Br2N2O6S/c1-6-36-25(32)22-13(2)29-26-30(23(22)14-7-8-18(33-3)16(27)9-14)24(31)21(37-26)11-15-10-17(28)20(35-5)12-19(15)34-4/h7-12,23H,6H2,1-5H3/b21-11+/t23-/m1/s1
InChIKeyCPFFOVKHEWQNSS-YLVTVWEBSA-N
XLogP4.35
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.36
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

ethyl (2E)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5286724
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98093677
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-(3-bromo-4-methoxyphenyl)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126023568
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 (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(3,5-diiodo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126084186
ethyl (2E)-5-(3-bromo-4-methoxyphenyl)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 17387064
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 (2E,5R)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126098153
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126090455
ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126090453
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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5R)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124597301) is ethyl (2E,5R)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-5-(3-bromo-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-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5R)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-5-(3-bromo-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)cc3OC)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1.
What is the InChIKey of ethyl (2E,5R)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is CPFFOVKHEWQNSS-YLVTVWEBSA-N. The full InChI is InChI=1S/C26H24Br2N2O6S/c1-6-36-25(32)22-13(2)29-26-30(23(22)14-7-8-18(33-3)16(27)9-14)24(31)21(37-26)11-15-10-17(28)20(35-5)12-19(15)34-4/h7-12,23H,6H2,1-5H3/b21-11+/t23-/m1/s1.
What are the key properties of ethyl (2E,5R)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5R)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 652.36 g/mol, XLogP of 4.35, 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-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124597301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).