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

C32H28BrClN2O5S — CID 126024902

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

ethyl (2Z,5S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126024902) has the molecular formula C32H28BrClN2O5S and a molecular weight of 668.01 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126024902
• Molecular Formula: C32H28BrClN2O5S
• Molecular Weight: 668.01 g/mol
• Exact Mass: 666.06
• IUPAC Name: ethyl (2Z,5S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-5-(5-chloro-2-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\c3cc(Br)ccc3OC(C)C)c(=O)n2[C@H]1c1cc(Cl)ccc1OC
• InChI: InChI=1S/C32H28BrClN2O5S/c1-5-40-31(38)27-28(19-9-7-6-8-10-19)35-32-36(29(27)23-17-22(34)12-14-25(23)39-4)30(37)26(42-32)16-20-15-21(33)11-13-24(20)41-18(2)3/h6-18,29H,5H2,1-4H3/b26-16-/t29-/m0/s1
• InChIKey: KUQBTFOYYABBQE-SFKHYTNKSA-N
• XLogP: 6.15
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.01
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126024902) is ethyl (2Z,5S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-5-(5-chloro-2-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-bromo-2-propan-2-yloxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-5-(5-chloro-2-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\c3cc(Br)ccc3OC(C)C)c(=O)n2[C@H]1c1cc(Cl)ccc1OC.

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

The InChIKey is KUQBTFOYYABBQE-SFKHYTNKSA-N. The full InChI is InChI=1S/C32H28BrClN2O5S/c1-5-40-31(38)27-28(19-9-7-6-8-10-19)35-32-36(29(27)23-17-22(34)12-14-25(23)39-4)30(37)26(42-32)16-20-15-21(33)11-13-24(20)41-18(2)3/h6-18,29H,5H2,1-4H3/b26-16-/t29-/m0/s1.

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

ethyl (2Z,5S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 668.01 g/mol, XLogP of 6.15, 8 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-bromo-2-propan-2-yloxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126024902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).