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

C32H30BrN3O7S — CID 21208263

About ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(3,4-dimethyl-5-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-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21208263) has the molecular formula C32H30BrN3O7S and a molecular weight of 680.58 g/mol. Its IUPAC name is ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(3,4-dimethyl-5-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-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21208263
• Molecular Formula: C32H30BrN3O7S
• Molecular Weight: 680.58 g/mol
• Exact Mass: 679.10
• IUPAC Name: ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(3,4-dimethyl-5-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(-c4cc(C)c(C)c([N+](=O)[O-])c4)o3)c2=O)=N1
• InChI: InChI=1S/C32H30BrN3O7S/c1-6-8-23-28(31(38)42-7-2)29(19-9-11-26(41-5)22(33)14-19)35-30(37)27(44-32(35)34-23)16-21-10-12-25(43-21)20-13-17(3)18(4)24(15-20)36(39)40/h9-16,29H,6-8H2,1-5H3/b27-16-
• InChIKey: LHBSRNFFBPHYRE-YUMHPJSZSA-N
• XLogP: 6.13
• TPSA: 126.17 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.58
LogP ≤ 5	6.13
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-(3,4-dimethyl-5-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-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21208263) is ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(3,4-dimethyl-5-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-(3,4-dimethyl-5-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-(3,4-dimethyl-5-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(-c4cc(C)c(C)c([N+](=O)[O-])c4)o3)c2=O)=N1.

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

The InChIKey is LHBSRNFFBPHYRE-YUMHPJSZSA-N. The full InChI is InChI=1S/C32H30BrN3O7S/c1-6-8-23-28(31(38)42-7-2)29(19-9-11-26(41-5)22(33)14-19)35-30(37)27(44-32(35)34-23)16-21-10-12-25(43-21)20-13-17(3)18(4)24(15-20)36(39)40/h9-16,29H,6-8H2,1-5H3/b27-16-.

What are the key properties of ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(3,4-dimethyl-5-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-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 680.58 g/mol, XLogP of 6.13, 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-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21208263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).