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

C35H29N3O8S — CID 21207764

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

ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21207764) has the molecular formula C35H29N3O8S and a molecular weight of 651.70 g/mol. Its IUPAC name is ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21207764
• Molecular Formula: C35H29N3O8S
• Molecular Weight: 651.70 g/mol
• Exact Mass: 651.17
• IUPAC Name: ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)c(=O)n2C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C35H29N3O8S/c1-5-45-34(40)30-31(21-9-7-6-8-10-21)36-35-37(32(30)23-13-15-27(43-3)28(18-23)44-4)33(39)29(47-35)19-24-14-16-26(46-24)22-12-11-20(2)25(17-22)38(41)42/h6-19,32H,5H2,1-4H3/b29-19-
• InChIKey: HSJLUZZBSOPMFM-CEUNXORHSA-N
• XLogP: 5.43
• TPSA: 135.40 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	651.70
LogP ≤ 5	5.43
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)-5-(3,4-dimethoxyphenyl)-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21207764) is ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)c(=O)n2C1c1ccc(OC)c(OC)c1.

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

The InChIKey is HSJLUZZBSOPMFM-CEUNXORHSA-N. The full InChI is InChI=1S/C35H29N3O8S/c1-5-45-34(40)30-31(21-9-7-6-8-10-21)36-35-37(32(30)23-13-15-27(43-3)28(18-23)44-4)33(39)29(47-35)19-24-14-16-26(46-24)22-12-11-20(2)25(17-22)38(41)42/h6-19,32H,5H2,1-4H3/b29-19-.

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

ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 651.70 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21207764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).