ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H27Br2ClN2O5S — CID 126056840

About ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126056840) has the molecular formula C28H27Br2ClN2O5S and a molecular weight of 698.86 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126056840
• Molecular Formula: C28H27Br2ClN2O5S
• Molecular Weight: 698.86 g/mol
• Exact Mass: 695.97
• IUPAC Name: ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3cc(Br)cc(Br)c3OCC)c2=O)=N1
• InChI: InChI=1S/C28H27Br2ClN2O5S/c1-5-8-20-23(27(35)38-7-3)24(18-14-17(31)9-10-21(18)36-4)33-26(34)22(39-28(33)32-20)12-15-11-16(29)13-19(30)25(15)37-6-2/h9-14,24H,5-8H2,1-4H3/b22-12+/t24-/m1/s1
• InChIKey: VODRBZKKEREPIV-SEXPAEGTSA-N
• XLogP: 6.16
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.86
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126056840) is ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3cc(Br)cc(Br)c3OCC)c2=O)=N1.

What is the InChIKey of ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is VODRBZKKEREPIV-SEXPAEGTSA-N. The full InChI is InChI=1S/C28H27Br2ClN2O5S/c1-5-8-20-23(27(35)38-7-3)24(18-14-17(31)9-10-21(18)36-4)33-26(34)22(39-28(33)32-20)12-15-11-16(29)13-19(30)25(15)37-6-2/h9-14,24H,5-8H2,1-4H3/b22-12+/t24-/m1/s1.

What are the key properties of ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 698.86 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126056840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).