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

C32H29N3O7S — CID 6530978

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

ethyl (2Z)-2-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6530978) has the molecular formula C32H29N3O7S and a molecular weight of 599.67 g/mol. Its IUPAC name is ethyl (2Z)-2-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6530978
• Molecular Formula: C32H29N3O7S
• Molecular Weight: 599.67 g/mol
• Exact Mass: 599.17
• IUPAC Name: ethyl (2Z)-2-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4[N+](=O)[O-])c(OCC)c3)c(=O)n2C1c1ccccc1
• InChI: InChI=1S/C32H29N3O7S/c1-4-40-26-17-21(15-16-25(26)42-19-23-13-9-10-14-24(23)35(38)39)18-27-30(36)34-29(22-11-7-6-8-12-22)28(31(37)41-5-2)20(3)33-32(34)43-27/h6-18,29H,4-5,19H2,1-3H3/b27-18-
• InChIKey: QRYAATDOXSECPJ-IMRQLAEWSA-N
• XLogP: 4.68
• TPSA: 122.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.67
LogP ≤ 5	4.68
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)-2-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-2-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6530978) is ethyl (2Z)-2-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-2-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4[N+](=O)[O-])c(OCC)c3)c(=O)n2C1c1ccccc1.

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

The InChIKey is QRYAATDOXSECPJ-IMRQLAEWSA-N. The full InChI is InChI=1S/C32H29N3O7S/c1-4-40-26-17-21(15-16-25(26)42-19-23-13-9-10-14-24(23)35(38)39)18-27-30(36)34-29(22-11-7-6-8-12-22)28(31(37)41-5-2)20(3)33-32(34)43-27/h6-18,29H,4-5,19H2,1-3H3/b27-18-.

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

ethyl (2Z)-2-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 599.67 g/mol, XLogP of 4.68, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6530978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).