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

C33H29BrCl2N2O5S — CID 126044088

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

ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126044088) has the molecular formula C33H29BrCl2N2O5S and a molecular weight of 716.48 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126044088
• Molecular Formula: C33H29BrCl2N2O5S
• Molecular Weight: 716.48 g/mol
• Exact Mass: 714.04
• IUPAC Name: ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-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/c3cccc(OCc4ccc(Cl)c(Cl)c4)c3)c2=O)=N1
• InChI: InChI=1S/C33H29BrCl2N2O5S/c1-4-7-26-29(32(40)42-5-2)30(23-17-21(34)11-13-27(23)41-3)38-31(39)28(44-33(38)37-26)16-19-8-6-9-22(14-19)43-18-20-10-12-24(35)25(36)15-20/h6,8-17,30H,4-5,7,18H2,1-3H3/b28-16+/t30-/m1/s1
• InChIKey: UEQSRERWQOMDGQ-PLMBTIQCSA-N
• XLogP: 7.24
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.48
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126044088) is ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]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-bromo-2-methoxyphenyl)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-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/c3cccc(OCc4ccc(Cl)c(Cl)c4)c3)c2=O)=N1.

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

The InChIKey is UEQSRERWQOMDGQ-PLMBTIQCSA-N. The full InChI is InChI=1S/C33H29BrCl2N2O5S/c1-4-7-26-29(32(40)42-5-2)30(23-17-21(34)11-13-27(23)41-3)38-31(39)28(44-33(38)37-26)16-19-8-6-9-22(14-19)43-18-20-10-12-24(35)25(36)15-20/h6,8-17,30H,4-5,7,18H2,1-3H3/b28-16+/t30-/m1/s1.

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

ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 716.48 g/mol, XLogP of 7.24, 10 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-bromo-2-methoxyphenyl)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126044088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).