ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H28BrClN2O7S — CID 126200789

About ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126200789) has the molecular formula C32H28BrClN2O7S and a molecular weight of 700.01 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126200789
• Molecular Formula: C32H28BrClN2O7S
• Molecular Weight: 700.01 g/mol
• Exact Mass: 698.05
• IUPAC Name: ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-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(-c4cc(Cl)ccc4C(=O)OC(C)C)o3)c(=O)n2[C@H]1c1cc(Br)ccc1OC
• InChI: InChI=1S/C32H28BrClN2O7S/c1-6-41-31(39)27-17(4)35-32-36(28(27)23-13-18(33)7-11-24(23)40-5)29(37)26(44-32)15-20-9-12-25(43-20)22-14-19(34)8-10-21(22)30(38)42-16(2)3/h7-16,28H,6H2,1-5H3/b26-15-/t28-/m0/s1
• InChIKey: PRCXFMXFAYGEKQ-ZJTZAHLKSA-N
• XLogP: 6.05
• TPSA: 109.33 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.01
LogP ≤ 5	6.05
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-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126200789) is ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-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-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-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(-c4cc(Cl)ccc4C(=O)OC(C)C)o3)c(=O)n2[C@H]1c1cc(Br)ccc1OC.

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

The InChIKey is PRCXFMXFAYGEKQ-ZJTZAHLKSA-N. The full InChI is InChI=1S/C32H28BrClN2O7S/c1-6-41-31(39)27-17(4)35-32-36(28(27)23-13-18(33)7-11-24(23)40-5)29(37)26(44-32)15-20-9-12-25(43-20)22-14-19(34)8-10-21(22)30(38)42-16(2)3/h7-16,28H,6H2,1-5H3/b26-15-/t28-/m0/s1.

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

ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 700.01 g/mol, XLogP of 6.05, 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-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126200789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).