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

C38H34BrClN2O6S — CID 126047701

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

ethyl (2E,5R)-2-[[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126047701) has the molecular formula C38H34BrClN2O6S and a molecular weight of 762.12 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]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 (2E,5R)-2-[[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126047701
• Molecular Formula: C38H34BrClN2O6S
• Molecular Weight: 762.12 g/mol
• Exact Mass: 760.10
• IUPAC Name: ethyl (2E,5R)-2-[[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]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)c3OCc3cccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C38H34BrClN2O6S/c1-6-46-37(44)33-22(4)41-38-42(34(33)24-14-15-30(48-21(2)3)31(17-24)45-5)36(43)32(49-38)18-26-16-27(40)19-29(39)35(26)47-20-25-12-9-11-23-10-7-8-13-28(23)25/h7-19,21,34H,6,20H2,1-5H3/b32-18+/t34-/m1/s1
• InChIKey: ZZHMBAXRDWLPLA-ZTLWMONSSA-N
• XLogP: 7.74
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.12
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]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 (2E,5R)-2-[[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126047701) is ethyl (2E,5R)-2-[[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]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 (2E,5R)-2-[[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]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 (2E,5R)-2-[[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]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)c3OCc3cccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1.

What is the InChIKey of ethyl (2E,5R)-2-[[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]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 ZZHMBAXRDWLPLA-ZTLWMONSSA-N. The full InChI is InChI=1S/C38H34BrClN2O6S/c1-6-46-37(44)33-22(4)41-38-42(34(33)24-14-15-30(48-21(2)3)31(17-24)45-5)36(43)32(49-38)18-26-16-27(40)19-29(39)35(26)47-20-25-12-9-11-23-10-7-8-13-28(23)25/h7-19,21,34H,6,20H2,1-5H3/b32-18+/t34-/m1/s1.

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

ethyl (2E,5R)-2-[[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]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 762.12 g/mol, XLogP of 7.74, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]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 126047701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).