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

C35H30BrCl2N3O4S — CID 126053317

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

ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126053317) has the molecular formula C35H30BrCl2N3O4S and a molecular weight of 739.52 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]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-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126053317
• Molecular Formula: C35H30BrCl2N3O4S
• Molecular Weight: 739.52 g/mol
• Exact Mass: 737.05
• IUPAC Name: ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]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/c3cn(Cc4ccc(Cl)cc4Cl)c4ccccc34)c2=O)=N1
• InChI: InChI=1S/C35H30BrCl2N3O4S/c1-4-8-27-31(34(43)45-5-2)32(25-16-22(36)12-14-29(25)44-3)41-33(42)30(46-35(41)39-27)15-21-19-40(28-10-7-6-9-24(21)28)18-20-11-13-23(37)17-26(20)38/h6-7,9-17,19,32H,4-5,8,18H2,1-3H3/b30-15+/t32-/m1/s1
• InChIKey: SFBZCEJVSRULJK-QAWIOZNNSA-N
• XLogP: 7.66
• TPSA: 74.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.52
LogP ≤ 5	7.66
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-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]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-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126053317) is ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]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-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]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-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]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/c3cn(Cc4ccc(Cl)cc4Cl)c4ccccc34)c2=O)=N1.

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

The InChIKey is SFBZCEJVSRULJK-QAWIOZNNSA-N. The full InChI is InChI=1S/C35H30BrCl2N3O4S/c1-4-8-27-31(34(43)45-5-2)32(25-16-22(36)12-14-29(25)44-3)41-33(42)30(46-35(41)39-27)15-21-19-40(28-10-7-6-9-24(21)28)18-20-11-13-23(37)17-26(20)38/h6-7,9-17,19,32H,4-5,8,18H2,1-3H3/b30-15+/t32-/m1/s1.

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

ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 739.52 g/mol, XLogP of 7.66, 9 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-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126053317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).