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

C34H27BrN2O5S — CID 124586627

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

ethyl (2Z,5S)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124586627) has the molecular formula C34H27BrN2O5S and a molecular weight of 655.57 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124586627
• Molecular Formula: C34H27BrN2O5S
• Molecular Weight: 655.57 g/mol
• Exact Mass: 654.08
• IUPAC Name: ethyl (2Z,5S)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-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)cc4Br)o3)c(=O)n2[C@H]1c1cccc(OC)c1
• InChI: InChI=1S/C34H27BrN2O5S/c1-4-41-33(39)29-30(21-9-6-5-7-10-21)36-34-37(31(29)22-11-8-12-23(18-22)40-3)32(38)28(43-34)19-24-14-16-27(42-24)25-15-13-20(2)17-26(25)35/h5-19,31H,4H2,1-3H3/b28-19-/t31-/m0/s1
• InChIKey: JHMRCZHKBPJPTK-POKSHJSXSA-N
• XLogP: 6.28
• TPSA: 83.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.57
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124586627) is ethyl (2Z,5S)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-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)cc4Br)o3)c(=O)n2[C@H]1c1cccc(OC)c1.

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

The InChIKey is JHMRCZHKBPJPTK-POKSHJSXSA-N. The full InChI is InChI=1S/C34H27BrN2O5S/c1-4-41-33(39)29-30(21-9-6-5-7-10-21)36-34-37(31(29)22-11-8-12-23(18-22)40-3)32(38)28(43-34)19-24-14-16-27(42-24)25-15-13-20(2)17-26(25)35/h5-19,31H,4H2,1-3H3/b28-19-/t31-/m0/s1.

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

ethyl (2Z,5S)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 655.57 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124586627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).