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

C30H25BrClN3O7S — CID 126045332

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

ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126045332) has the molecular formula C30H25BrClN3O7S and a molecular weight of 686.97 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126045332
• Molecular Formula: C30H25BrClN3O7S
• Molecular Weight: 686.97 g/mol
• Exact Mass: 685.03
• IUPAC Name: ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-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/c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)c2=O)=N1
• InChI: InChI=1S/C30H25BrClN3O7S/c1-4-6-21-26(29(37)41-5-2)27(19-14-17(31)8-11-24(19)40-3)34-28(36)25(43-30(34)33-21)15-18-9-12-23(42-18)16-7-10-20(32)22(13-16)35(38)39/h7-15,27H,4-6H2,1-3H3/b25-15+/t27-/m0/s1
• InChIKey: PUJKXQLUCSJOTR-FQKMCRJQSA-N
• XLogP: 6.17
• TPSA: 126.17 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.97
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126045332) is ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-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/c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)c2=O)=N1.

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

The InChIKey is PUJKXQLUCSJOTR-FQKMCRJQSA-N. The full InChI is InChI=1S/C30H25BrClN3O7S/c1-4-6-21-26(29(37)41-5-2)27(19-14-17(31)8-11-24(19)40-3)34-28(36)25(43-30(34)33-21)15-18-9-12-23(42-18)16-7-10-20(32)22(13-16)35(38)39/h7-15,27H,4-6H2,1-3H3/b25-15+/t27-/m0/s1.

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

ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 686.97 g/mol, XLogP of 6.17, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126045332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).