ethyl (5S)-5-(5-bromo-2,4-dimethoxyphenyl)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C36H31BrN2O6S — CID 129445230

About ethyl (5S)-5-(5-bromo-2,4-dimethoxyphenyl)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-5-(5-bromo-2,4-dimethoxyphenyl)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129445230) has the molecular formula C36H31BrN2O6S and a molecular weight of 699.62 g/mol. Its IUPAC name is ethyl (5S)-5-(5-bromo-2,4-dimethoxyphenyl)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(5-bromo-2,4-dimethoxyphenyl)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129445230
• Molecular Formula: C36H31BrN2O6S
• Molecular Weight: 699.62 g/mol
• Exact Mass: 698.11
• IUPAC Name: ethyl (5S)-5-(5-bromo-2,4-dimethoxyphenyl)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3c(OCC)ccc4ccccc34)c(=O)n2[C@H]1c1cc(Br)c(OC)cc1OC
• InChI: InChI=1S/C36H31BrN2O6S/c1-5-44-27-17-16-21-12-10-11-15-23(21)24(27)19-30-34(40)39-33(25-18-26(37)29(43-4)20-28(25)42-3)31(35(41)45-6-2)32(38-36(39)46-30)22-13-8-7-9-14-22/h7-20,33H,5-6H2,1-4H3/t33-/m0/s1
• InChIKey: ZAJUKAGRZWBFST-XIFFEERXSA-N
• XLogP: 6.27
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.62
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-5-(5-bromo-2,4-dimethoxyphenyl)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129445230) is ethyl (5S)-5-(5-bromo-2,4-dimethoxyphenyl)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-5-(5-bromo-2,4-dimethoxyphenyl)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3c(OCC)ccc4ccccc34)c(=O)n2[C@H]1c1cc(Br)c(OC)cc1OC.

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

The InChIKey is ZAJUKAGRZWBFST-XIFFEERXSA-N. The full InChI is InChI=1S/C36H31BrN2O6S/c1-5-44-27-17-16-21-12-10-11-15-23(21)24(27)19-30-34(40)39-33(25-18-26(37)29(43-4)20-28(25)42-3)31(35(41)45-6-2)32(38-36(39)46-30)22-13-8-7-9-14-22/h7-20,33H,5-6H2,1-4H3/t33-/m0/s1.

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

ethyl (5S)-5-(5-bromo-2,4-dimethoxyphenyl)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 699.62 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(5-bromo-2,4-dimethoxyphenyl)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129445230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).