ethyl (2Z,5R)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H26BrClN2O6S — CID 126040919

About ethyl (2Z,5R)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126040919) has the molecular formula C27H26BrClN2O6S and a molecular weight of 621.94 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-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-chloro-2-hydroxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126040919
• Molecular Formula: C27H26BrClN2O6S
• Molecular Weight: 621.94 g/mol
• Exact Mass: 620.04
• IUPAC Name: ethyl (2Z,5R)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-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(Cl)cc(Br)c3O)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C27H26BrClN2O6S/c1-6-36-26(34)22-14(4)30-27-31(23(22)15-7-8-19(37-13(2)3)20(10-15)35-5)25(33)21(38-27)11-16-9-17(29)12-18(28)24(16)32/h7-13,23,32H,6H2,1-5H3/b21-11-/t23-/m1/s1
• InChIKey: HQZKABJLTKUAIE-GSOQPGDSSA-N
• XLogP: 4.72
• TPSA: 99.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.94
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-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-chloro-2-hydroxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126040919) is ethyl (2Z,5R)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-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-chloro-2-hydroxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-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-chloro-2-hydroxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-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(Cl)cc(Br)c3O)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1.

What is the InChIKey of ethyl (2Z,5R)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is HQZKABJLTKUAIE-GSOQPGDSSA-N. The full InChI is InChI=1S/C27H26BrClN2O6S/c1-6-36-26(34)22-14(4)30-27-31(23(22)15-7-8-19(37-13(2)3)20(10-15)35-5)25(33)21(38-27)11-16-9-17(29)12-18(28)24(16)32/h7-13,23,32H,6H2,1-5H3/b21-11-/t23-/m1/s1.

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

ethyl (2Z,5R)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 621.94 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126040919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).