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

C31H28BrN3O8S — CID 124586509

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

ethyl (2Z,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124586509) has the molecular formula C31H28BrN3O8S and a molecular weight of 682.55 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124586509
• Molecular Formula: C31H28BrN3O8S
• Molecular Weight: 682.55 g/mol
• Exact Mass: 681.08
• IUPAC Name: ethyl (2Z,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-methoxy-2-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](c2ccc(OC)c(Br)c2)n2c(s/c(=C\c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c2=O)=N1
• InChI: InChI=1S/C31H28BrN3O8S/c1-5-7-22-27(30(37)42-6-2)28(17-8-12-25(41-4)21(32)14-17)34-29(36)26(44-31(34)33-22)16-19-10-13-24(43-19)20-11-9-18(40-3)15-23(20)35(38)39/h8-16,28H,5-7H2,1-4H3/b26-16-/t28-/m1/s1
• InChIKey: QDWYEGWTQUSPMT-PRLWALMFSA-N
• XLogP: 5.53
• TPSA: 135.40 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.55
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 (2Z,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124586509) is ethyl (2Z,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-methoxy-2-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 (2Z,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-methoxy-2-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](c2ccc(OC)c(Br)c2)n2c(s/c(=C\c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c2=O)=N1.

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

The InChIKey is QDWYEGWTQUSPMT-PRLWALMFSA-N. The full InChI is InChI=1S/C31H28BrN3O8S/c1-5-7-22-27(30(37)42-6-2)28(17-8-12-25(41-4)21(32)14-17)34-29(36)26(44-31(34)33-22)16-19-10-13-24(43-19)20-11-9-18(40-3)15-23(20)35(38)39/h8-16,28H,5-7H2,1-4H3/b26-16-/t28-/m1/s1.

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

ethyl (2Z,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 682.55 g/mol, XLogP of 5.53, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124586509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).