ethyl (2Z,5R)-2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H28BrClN2O5S — CID 124600333

About ethyl (2Z,5R)-2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124600333) has the molecular formula C32H28BrClN2O5S and a molecular weight of 668.01 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124600333
• Molecular Formula: C32H28BrClN2O5S
• Molecular Weight: 668.01 g/mol
• Exact Mass: 666.06
• IUPAC Name: ethyl (2Z,5R)-2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCc4ccccc4)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1Cl
• InChI: InChI=1S/C32H28BrClN2O5S/c1-4-39-25-16-21(15-23(33)29(25)41-18-20-11-7-6-8-12-20)17-26-30(37)36-28(22-13-9-10-14-24(22)34)27(31(38)40-5-2)19(3)35-32(36)42-26/h6-17,28H,4-5,18H2,1-3H3/b26-17-/t28-/m0/s1
• InChIKey: QXFYNVOVWGOWDR-ASZNLBCTSA-N
• XLogP: 6.19
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.01
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124600333) is ethyl (2Z,5R)-2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCc4ccccc4)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1Cl.

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

The InChIKey is QXFYNVOVWGOWDR-ASZNLBCTSA-N. The full InChI is InChI=1S/C32H28BrClN2O5S/c1-4-39-25-16-21(15-23(33)29(25)41-18-20-11-7-6-8-12-20)17-26-30(37)36-28(22-13-9-10-14-24(22)34)27(31(38)40-5-2)19(3)35-32(36)42-26/h6-17,28H,4-5,18H2,1-3H3/b26-17-/t28-/m0/s1.

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

ethyl (2Z,5R)-2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 668.01 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124600333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).