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

C34H30BrCl3N2O6S — CID 126055362

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

ethyl (2E,5S)-2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126055362) has the molecular formula C34H30BrCl3N2O6S and a molecular weight of 780.95 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126055362
• Molecular Formula: C34H30BrCl3N2O6S
• Molecular Weight: 780.95 g/mol
• Exact Mass: 778.01
• IUPAC Name: ethyl (2E,5S)-2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(5-chloro-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(Cl)ccc2OC)n2c(s/c(=C/c3cc(OC)c(OCc4ccc(Cl)cc4Cl)cc3Br)c2=O)=N1
• InChI: InChI=1S/C34H30BrCl3N2O6S/c1-5-7-25-30(33(42)45-6-2)31(22-14-20(36)10-11-26(22)43-3)40-32(41)29(47-34(40)39-25)13-19-12-27(44-4)28(16-23(19)35)46-17-18-8-9-21(37)15-24(18)38/h8-16,31H,5-7,17H2,1-4H3/b29-13+/t31-/m0/s1
• InChIKey: XTJNIXCXRVCNMX-NAFVPYJJSA-N
• XLogP: 7.90
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.95
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126055362) is ethyl (2E,5S)-2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(5-chloro-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(Cl)ccc2OC)n2c(s/c(=C/c3cc(OC)c(OCc4ccc(Cl)cc4Cl)cc3Br)c2=O)=N1.

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

The InChIKey is XTJNIXCXRVCNMX-NAFVPYJJSA-N. The full InChI is InChI=1S/C34H30BrCl3N2O6S/c1-5-7-25-30(33(42)45-6-2)31(22-14-20(36)10-11-26(22)43-3)40-32(41)29(47-34(40)39-25)13-19-12-27(44-4)28(16-23(19)35)46-17-18-8-9-21(37)15-24(18)38/h8-16,31H,5-7,17H2,1-4H3/b29-13+/t31-/m0/s1.

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

ethyl (2E,5S)-2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 780.95 g/mol, XLogP of 7.90, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126055362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).