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

C30H26ClN3O8S — CID 21206623

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

ethyl (2Z)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21206623) has the molecular formula C30H26ClN3O8S and a molecular weight of 624.07 g/mol. Its IUPAC name is ethyl (2Z)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21206623
• Molecular Formula: C30H26ClN3O8S
• Molecular Weight: 624.07 g/mol
• Exact Mass: 623.11
• IUPAC Name: ethyl (2Z)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2C1c1ccc(OC)c(OCC)c1
• InChI: InChI=1S/C30H26ClN3O8S/c1-5-40-24-13-17(7-11-23(24)39-4)27-26(29(36)41-6-2)16(3)32-30-33(27)28(35)25(43-30)15-19-9-12-22(42-19)20-10-8-18(31)14-21(20)34(37)38/h7-15,27H,5-6H2,1-4H3/b25-15-
• InChIKey: MMAZFWMGCAKSQO-MYYYXRDXSA-N
• XLogP: 5.03
• TPSA: 135.40 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	624.07
LogP ≤ 5	5.03
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-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21206623) is ethyl (2Z)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2C1c1ccc(OC)c(OCC)c1.

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

The InChIKey is MMAZFWMGCAKSQO-MYYYXRDXSA-N. The full InChI is InChI=1S/C30H26ClN3O8S/c1-5-40-24-13-17(7-11-23(24)39-4)27-26(29(36)41-6-2)16(3)32-30-33(27)28(35)25(43-30)15-19-9-12-22(42-19)20-10-8-18(31)14-21(20)34(37)38/h7-15,27H,5-6H2,1-4H3/b25-15-.

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

ethyl (2Z)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 624.07 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21206623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).