ethyl (2E,5R)-2-[[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H22BrFN4O4S2 — CID 126276008

IUPACethyl (2E,5R)-2-[[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(Br)c(Sc4nccc(C)n4)o3)c(=O)n2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C31H22BrFN4O4S2/c1-3-40-28(39)24-25(18-7-5-4-6-8-18)36-31-37(26(24)19-9-11-20(33)12-10-19)27(38)23(42-31)16-21-15-22(32)29(41-21)43-30-34-14-13-17(2)35-30/h4-16,26H,3H2,1-2H3/b23-16+/t26-/m1/s1
InChIKeyFLMBMAAAQVKTQC-CINCIDGWSA-N
MW677.58 g/mol
LogP5.68
Rot. Bonds7

About ethyl (2E,5R)-2-[[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126276008) has the molecular formula C31H22BrFN4O4S2 and a molecular weight of 677.58 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5R)-2-[[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126276008
Molecular FormulaC31H22BrFN4O4S2
Molecular Weight677.58 g/mol
Exact Mass676.02
IUPAC Nameethyl (2E,5R)-2-[[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(Br)c(Sc4nccc(C)n4)o3)c(=O)n2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C31H22BrFN4O4S2/c1-3-40-28(39)24-25(18-7-5-4-6-8-18)36-31-37(26(24)19-9-11-20(33)12-10-19)27(38)23(42-31)16-21-15-22(32)29(41-21)43-30-34-14-13-17(2)35-30/h4-16,26H,3H2,1-2H3/b23-16+/t26-/m1/s1
InChIKeyFLMBMAAAQVKTQC-CINCIDGWSA-N
XLogP5.68
TPSA99.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.58
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl (2E,5R)-2-[[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126281769
ethyl (2Z,5S)-2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126103932
ethyl (2Z,5R)-2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126103933
ethyl (2E,5R)-2-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124602882
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126280111
ethyl (2E,5R)-2-[[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126278025
ethyl (2E,5S)-2-[(4,5-dibromofuran-2-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124535492
ethyl (2E,5S)-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126155996
ethyl (2E,5S)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 137043235
ethyl 2-[(4-bromophenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3551934
ethyl (2E,5S)-2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126102355
ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 137085682

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5R)-2-[[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126276008) is ethyl (2E,5R)-2-[[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5R)-2-[[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5R)-2-[[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(Br)c(Sc4nccc(C)n4)o3)c(=O)n2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (2E,5R)-2-[[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is FLMBMAAAQVKTQC-CINCIDGWSA-N. The full InChI is InChI=1S/C31H22BrFN4O4S2/c1-3-40-28(39)24-25(18-7-5-4-6-8-18)36-31-37(26(24)19-9-11-20(33)12-10-19)27(38)23(42-31)16-21-15-22(32)29(41-21)43-30-34-14-13-17(2)35-30/h4-16,26H,3H2,1-2H3/b23-16+/t26-/m1/s1.
What are the key properties of ethyl (2E,5R)-2-[[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5R)-2-[[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 677.58 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5R)-2-[[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126276008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).