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

C28H22ClN3O7S — CID 2254290

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

ethyl (2Z,5R)-2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2254290) has the molecular formula C28H22ClN3O7S and a molecular weight of 580.02 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2254290
• Molecular Formula: C28H22ClN3O7S
• Molecular Weight: 580.02 g/mol
• Exact Mass: 579.09
• IUPAC Name: ethyl (2Z,5R)-2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-5-(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(-c4cc([N+](=O)[O-])ccc4Cl)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C28H22ClN3O7S/c1-4-38-27(34)24-15(2)30-28-31(25(24)16-5-8-18(37-3)9-6-16)26(33)23(40-28)14-19-10-12-22(39-19)20-13-17(32(35)36)7-11-21(20)29/h5-14,25H,4H2,1-3H3/b23-14-/t25-/m1/s1
• InChIKey: XVLJONICGPRYTC-CBYYHRJHSA-N
• XLogP: 4.63
• TPSA: 126.17 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.02
LogP ≤ 5	4.63
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,5R)-2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2254290) is ethyl (2Z,5R)-2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-5-(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(-c4cc([N+](=O)[O-])ccc4Cl)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1.

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

The InChIKey is XVLJONICGPRYTC-CBYYHRJHSA-N. The full InChI is InChI=1S/C28H22ClN3O7S/c1-4-38-27(34)24-15(2)30-28-31(25(24)16-5-8-18(37-3)9-6-16)26(33)23(40-28)14-19-10-12-22(39-19)20-13-17(32(35)36)7-11-21(20)29/h5-14,25H,4H2,1-3H3/b23-14-/t25-/m1/s1.

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

ethyl (2Z,5R)-2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 580.02 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2254290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).