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

C38H34Br2N2O6S — CID 126046298

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

ethyl (2E,5R)-2-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126046298) has the molecular formula C38H34Br2N2O6S and a molecular weight of 806.57 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126046298
• Molecular Formula: C38H34Br2N2O6S
• Molecular Weight: 806.57 g/mol
• Exact Mass: 804.05
• IUPAC Name: ethyl (2E,5R)-2-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3cc(Br)c(OCc4cccc5ccccc45)c(OC)c3)c2=O)=N1
• InChI: InChI=1S/C38H34Br2N2O6S/c1-5-10-29-33(37(44)47-6-2)34(27-20-25(39)15-16-30(27)45-3)42-36(43)32(49-38(42)41-29)19-22-17-28(40)35(31(18-22)46-4)48-21-24-13-9-12-23-11-7-8-14-26(23)24/h7-9,11-20,34H,5-6,10,21H2,1-4H3/b32-19+/t34-/m1/s1
• InChIKey: XBWAYSOALKPLKH-HAWPWTPLSA-N
• XLogP: 7.85
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.57
LogP ≤ 5	7.85
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-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-2-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126046298) is ethyl (2E,5R)-2-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-2-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-2-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3cc(Br)c(OCc4cccc5ccccc45)c(OC)c3)c2=O)=N1.

What is the InChIKey of ethyl (2E,5R)-2-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is XBWAYSOALKPLKH-HAWPWTPLSA-N. The full InChI is InChI=1S/C38H34Br2N2O6S/c1-5-10-29-33(37(44)47-6-2)34(27-20-25(39)15-16-30(27)45-3)42-36(43)32(49-38(42)41-29)19-22-17-28(40)35(31(18-22)46-4)48-21-24-13-9-12-23-11-7-8-14-26(23)24/h7-9,11-20,34H,5-6,10,21H2,1-4H3/b32-19+/t34-/m1/s1.

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

ethyl (2E,5R)-2-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 806.57 g/mol, XLogP of 7.85, 11 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-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126046298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).