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

C34H34N4O7S — CID 5336204

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

ethyl (2Z)-5-[4-(dimethylamino)phenyl]-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5336204) has the molecular formula C34H34N4O7S and a molecular weight of 642.73 g/mol. Its IUPAC name is ethyl (2Z)-5-[4-(dimethylamino)phenyl]-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-5-[4-(dimethylamino)phenyl]-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5336204
• Molecular Formula: C34H34N4O7S
• Molecular Weight: 642.73 g/mol
• Exact Mass: 642.21
• IUPAC Name: ethyl (2Z)-5-[4-(dimethylamino)phenyl]-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-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(OCc4ccc([N+](=O)[O-])cc4)c(OCC)c3)c(=O)n2C1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C34H34N4O7S/c1-6-43-28-18-23(10-17-27(28)45-20-22-8-13-26(14-9-22)38(41)42)19-29-32(39)37-31(24-11-15-25(16-12-24)36(4)5)30(33(40)44-7-2)21(3)35-34(37)46-29/h8-19,31H,6-7,20H2,1-5H3/b29-19-
• InChIKey: LBZMHRWRZMDYLB-CEUNXORHSA-N
• XLogP: 4.75
• TPSA: 125.50 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.73
LogP ≤ 5	4.75
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-[4-(dimethylamino)phenyl]-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-5-[4-(dimethylamino)phenyl]-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5336204) is ethyl (2Z)-5-[4-(dimethylamino)phenyl]-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-5-[4-(dimethylamino)phenyl]-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-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(OCc4ccc([N+](=O)[O-])cc4)c(OCC)c3)c(=O)n2C1c1ccc(N(C)C)cc1.

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

The InChIKey is LBZMHRWRZMDYLB-CEUNXORHSA-N. The full InChI is InChI=1S/C34H34N4O7S/c1-6-43-28-18-23(10-17-27(28)45-20-22-8-13-26(14-9-22)38(41)42)19-29-32(39)37-31(24-11-15-25(16-12-24)36(4)5)30(33(40)44-7-2)21(3)35-34(37)46-29/h8-19,31H,6-7,20H2,1-5H3/b29-19-.

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

ethyl (2Z)-5-[4-(dimethylamino)phenyl]-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 642.73 g/mol, XLogP of 4.75, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-[4-(dimethylamino)phenyl]-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5336204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).