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

C28H23N3O6S — CID 2293963

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

ethyl (2Z,5R)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2293963) has the molecular formula C28H23N3O6S and a molecular weight of 529.57 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2293963
• Molecular Formula: C28H23N3O6S
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.13
• IUPAC Name: ethyl (2Z,5R)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C28H23N3O6S/c1-4-37-27(33)23-16(2)29-28-30(25(23)24-20-11-6-5-9-18(20)12-13-21(24)36-3)26(32)22(38-28)15-17-8-7-10-19(14-17)31(34)35/h5-15,25H,4H2,1-3H3/b22-15-/t25-/m0/s1
• InChIKey: LKYMSZSGILHGAT-GMPUOFRTSA-N
• XLogP: 3.87
• TPSA: 113.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2293963) is ethyl (2Z,5R)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12.

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

The InChIKey is LKYMSZSGILHGAT-GMPUOFRTSA-N. The full InChI is InChI=1S/C28H23N3O6S/c1-4-37-27(33)23-16(2)29-28-30(25(23)24-20-11-6-5-9-18(20)12-13-21(24)36-3)26(32)22(38-28)15-17-8-7-10-19(14-17)31(34)35/h5-15,25H,4H2,1-3H3/b22-15-/t25-/m0/s1.

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

ethyl (2Z,5R)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 529.57 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2293963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).