ethyl (2Z,5R)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H28BrClN2O6S — CID 126048867

About ethyl (2Z,5R)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126048867) has the molecular formula C31H28BrClN2O6S and a molecular weight of 672.00 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126048867
• Molecular Formula: C31H28BrClN2O6S
• Molecular Weight: 672.00 g/mol
• Exact Mass: 670.05
• IUPAC Name: ethyl (2Z,5R)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Br)c(Cl)c4)o3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C31H28BrClN2O6S/c1-6-39-30(37)27-17(4)34-31-35(28(27)19-8-11-24(40-16(2)3)25(14-19)38-5)29(36)26(42-31)15-20-9-12-23(41-20)18-7-10-21(32)22(33)13-18/h7-16,28H,6H2,1-5H3/b26-15-/t28-/m1/s1
• InChIKey: KVLUWHREIHBEIL-UPWSPCOFSA-N
• XLogP: 6.27
• TPSA: 92.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.00
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126048867) is ethyl (2Z,5R)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Br)c(Cl)c4)o3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1.

What is the InChIKey of ethyl (2Z,5R)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is KVLUWHREIHBEIL-UPWSPCOFSA-N. The full InChI is InChI=1S/C31H28BrClN2O6S/c1-6-39-30(37)27-17(4)34-31-35(28(27)19-8-11-24(40-16(2)3)25(14-19)38-5)29(36)26(42-31)15-20-9-12-23(41-20)18-7-10-21(32)22(33)13-18/h7-16,28H,6H2,1-5H3/b26-15-/t28-/m1/s1.

What are the key properties of ethyl (2Z,5R)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 672.00 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126048867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).