ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C36H29BrN2O7S — CID 126127667

About ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126127667) has the molecular formula C36H29BrN2O7S and a molecular weight of 713.61 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126127667
• Molecular Formula: C36H29BrN2O7S
• Molecular Weight: 713.61 g/mol
• Exact Mass: 712.09
• IUPAC Name: ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)OC)cc4C)o3)c(=O)n2[C@H]1c1cc(Br)ccc1OC
• InChI: InChI=1S/C36H29BrN2O7S/c1-5-45-35(42)30-31(21-9-7-6-8-10-21)38-36-39(32(30)26-18-23(37)12-15-27(26)43-3)33(40)29(47-36)19-24-13-16-28(46-24)25-14-11-22(17-20(25)2)34(41)44-4/h6-19,32H,5H2,1-4H3/b29-19-/t32-/m0/s1
• InChIKey: ZDLBCPPOQOJRLJ-WGJPBTIMSA-N
• XLogP: 6.06
• TPSA: 109.33 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.61
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126127667) is ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)OC)cc4C)o3)c(=O)n2[C@H]1c1cc(Br)ccc1OC.

What is the InChIKey of ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is ZDLBCPPOQOJRLJ-WGJPBTIMSA-N. The full InChI is InChI=1S/C36H29BrN2O7S/c1-5-45-35(42)30-31(21-9-7-6-8-10-21)38-36-39(32(30)26-18-23(37)12-15-27(26)43-3)33(40)29(47-36)19-24-13-16-28(46-24)25-14-11-22(17-20(25)2)34(41)44-4/h6-19,32H,5H2,1-4H3/b29-19-/t32-/m0/s1.

What are the key properties of ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 713.61 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126127667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).