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

C28H25BrN4O5S2 — CID 126104282

IUPACethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-3-oxo-7-propyl-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2ccc(OC)c(Br)c2)n2c(s/c(=C/c3ccc(Sc4ncccn4)o3)c2=O)=N1
InChIInChI=1S/C28H25BrN4O5S2/c1-4-7-19-23(26(35)37-5-2)24(16-8-10-20(36-3)18(29)14-16)33-25(34)21(39-28(33)32-19)15-17-9-11-22(38-17)40-27-30-12-6-13-31-27/h6,8-15,24H,4-5,7H2,1-3H3/b21-15+/t24-/m1/s1
InChIKeyOXPDZLMFRSDWBJ-INJUALFYSA-N
MW641.57 g/mol
LogP4.88
Rot. Bonds9

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

ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-3-oxo-7-propyl-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126104282) has the molecular formula C28H25BrN4O5S2 and a molecular weight of 641.57 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-3-oxo-7-propyl-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-3-oxo-7-propyl-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126104282
Molecular FormulaC28H25BrN4O5S2
Molecular Weight641.57 g/mol
Exact Mass640.04
IUPAC Nameethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-3-oxo-7-propyl-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2ccc(OC)c(Br)c2)n2c(s/c(=C/c3ccc(Sc4ncccn4)o3)c2=O)=N1
InChIInChI=1S/C28H25BrN4O5S2/c1-4-7-19-23(26(35)37-5-2)24(16-8-10-20(36-3)18(29)14-16)33-25(34)21(39-28(33)32-19)15-17-9-11-22(38-17)40-27-30-12-6-13-31-27/h6,8-15,24H,4-5,7H2,1-3H3/b21-15+/t24-/m1/s1
InChIKeyOXPDZLMFRSDWBJ-INJUALFYSA-N
XLogP4.88
TPSA108.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.57
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

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Related Compounds

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 (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126151443
ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21229267
ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21208265
ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126279098
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126196744
ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126196747
ethyl (2Z,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586507
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
ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-3-oxo-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126052396
ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21208250
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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-3-oxo-7-propyl-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-3-oxo-7-propyl-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126104282) is ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-3-oxo-7-propyl-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-3-oxo-7-propyl-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-3-oxo-7-propyl-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OC)c(Br)c2)n2c(s/c(=C/c3ccc(Sc4ncccn4)o3)c2=O)=N1.
What is the InChIKey of ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-3-oxo-7-propyl-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is OXPDZLMFRSDWBJ-INJUALFYSA-N. The full InChI is InChI=1S/C28H25BrN4O5S2/c1-4-7-19-23(26(35)37-5-2)24(16-8-10-20(36-3)18(29)14-16)33-25(34)21(39-28(33)32-19)15-17-9-11-22(38-17)40-27-30-12-6-13-31-27/h6,8-15,24H,4-5,7H2,1-3H3/b21-15+/t24-/m1/s1.
What are the key properties of ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-3-oxo-7-propyl-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-3-oxo-7-propyl-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 641.57 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-3-oxo-7-propyl-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126104282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).