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

C30H26BrN3O7S — CID 21208250

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

ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21208250) has the molecular formula C30H26BrN3O7S and a molecular weight of 652.52 g/mol. Its IUPAC name is ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(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)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21208250
• Molecular Formula: C30H26BrN3O7S
• Molecular Weight: 652.52 g/mol
• Exact Mass: 651.07
• IUPAC Name: ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(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(c2ccc(OC)c(Br)c2)n2c(s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c2=O)=N1
• InChI: InChI=1S/C30H26BrN3O7S/c1-4-8-21-26(29(36)40-5-2)27(17-11-13-24(39-3)20(31)15-17)33-28(35)25(42-30(33)32-21)16-18-12-14-23(41-18)19-9-6-7-10-22(19)34(37)38/h6-7,9-16,27H,4-5,8H2,1-3H3/b25-16-
• InChIKey: JWIQIIQDVWXDJK-XYGWBWBKSA-N
• XLogP: 5.52
• TPSA: 126.17 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.52
LogP ≤ 5	5.52
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 (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(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)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21208250) is ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(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)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(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)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(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(c2ccc(OC)c(Br)c2)n2c(s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c2=O)=N1.

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

The InChIKey is JWIQIIQDVWXDJK-XYGWBWBKSA-N. The full InChI is InChI=1S/C30H26BrN3O7S/c1-4-8-21-26(29(36)40-5-2)27(17-11-13-24(39-3)20(31)15-17)33-28(35)25(42-30(33)32-21)16-18-12-14-23(41-18)19-9-6-7-10-22(19)34(37)38/h6-7,9-16,27H,4-5,8H2,1-3H3/b25-16-.

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

ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(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 652.52 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(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 21208250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).