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

C31H29N3O8S — CID 21208205

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

ethyl (2Z)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21208205) has the molecular formula C31H29N3O8S and a molecular weight of 603.65 g/mol. Its IUPAC name is ethyl (2Z)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21208205
• Molecular Formula: C31H29N3O8S
• Molecular Weight: 603.65 g/mol
• Exact Mass: 603.17
• IUPAC Name: ethyl (2Z)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)C(c2ccccc2OC)n2c(s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)c2=O)=N1
• InChI: InChI=1S/C31H29N3O8S/c1-5-9-22-27(30(36)41-6-2)28(21-10-7-8-11-23(21)39-3)33-29(35)26(43-31(33)32-22)17-19-13-15-24(42-19)20-14-12-18(34(37)38)16-25(20)40-4/h7-8,10-17,28H,5-6,9H2,1-4H3/b26-17-
• InChIKey: CHVHAEGSDFPMHY-ONUIUJJFSA-N
• XLogP: 4.76
• TPSA: 135.40 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.65
LogP ≤ 5	4.76
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)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21208205) is ethyl (2Z)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)C(c2ccccc2OC)n2c(s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)c2=O)=N1.

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

The InChIKey is CHVHAEGSDFPMHY-ONUIUJJFSA-N. The full InChI is InChI=1S/C31H29N3O8S/c1-5-9-22-27(30(36)41-6-2)28(21-10-7-8-11-23(21)39-3)33-29(35)26(43-31(33)32-22)17-19-13-15-24(42-19)20-14-12-18(34(37)38)16-25(20)40-4/h7-8,10-17,28H,5-6,9H2,1-4H3/b26-17-.

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

ethyl (2Z)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 603.65 g/mol, XLogP of 4.76, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21208205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).