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

C27H23BrN4O6S2 — CID 126102355

IUPACethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(Sc4ncccn4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H23BrN4O6S2/c1-5-37-24(34)21-14(2)31-27-32(22(21)15-7-8-18(35-3)19(11-15)36-4)23(33)20(39-27)13-16-12-17(28)25(38-16)40-26-29-9-6-10-30-26/h6-13,22H,5H2,1-4H3/b20-13+/t22-/m0/s1
InChIKeyJHBXFWPUCSJMKR-IMEWXKHHSA-N
MW643.54 g/mol
LogP4.11
Rot. Bonds8

About 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

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 (PubChem CID 126102355) has the molecular formula C27H23BrN4O6S2 and a molecular weight of 643.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID126102355
Molecular FormulaC27H23BrN4O6S2
Molecular Weight643.54 g/mol
Exact Mass642.02
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(Sc4ncccn4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H23BrN4O6S2/c1-5-37-24(34)21-14(2)31-27-32(22(21)15-7-8-18(35-3)19(11-15)36-4)23(33)20(39-27)13-16-12-17(28)25(38-16)40-26-29-9-6-10-30-26/h6-13,22H,5H2,1-4H3/b20-13+/t22-/m0/s1
InChIKeyJHBXFWPUCSJMKR-IMEWXKHHSA-N
XLogP4.11
TPSA118.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.54
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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)-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126100045
ethyl 2-[(5-bromofuran-2-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2871680
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 (2Z,5S)-2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126110562
propan-2-yl (2E,5R)-2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126103369
ethyl (2E,5R)-2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126100435
ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 137086185
ethyl (2E,5S)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98077831
ethyl (2E,5R)-5-(2-bromo-5-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126100879
(2Z,5S)-2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126106942

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(Sc4ncccn4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is JHBXFWPUCSJMKR-IMEWXKHHSA-N. The full InChI is InChI=1S/C27H23BrN4O6S2/c1-5-37-24(34)21-14(2)31-27-32(22(21)15-7-8-18(35-3)19(11-15)36-4)23(33)20(39-27)13-16-12-17(28)25(38-16)40-26-29-9-6-10-30-26/h6-13,22H,5H2,1-4H3/b20-13+/t22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 643.54 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126102355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).