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

C32H30N4O6S — CID 2256772

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

ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2256772) has the molecular formula C32H30N4O6S and a molecular weight of 598.68 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2256772
• Molecular Formula: C32H30N4O6S
• Molecular Weight: 598.68 g/mol
• Exact Mass: 598.19
• IUPAC Name: ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccc([N+](=O)[O-])cc4)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C32H30N4O6S/c1-5-41-31(38)28-20(2)33-32-35(29(28)23-11-15-24(16-12-23)34(3)4)30(37)27(43-32)18-22-7-6-8-26(17-22)42-19-21-9-13-25(14-10-21)36(39)40/h6-18,29H,5,19H2,1-4H3/b27-18-/t29-/m0/s1
• InChIKey: ISVFAHXENJHHSY-HDFSHUSISA-N
• XLogP: 4.35
• TPSA: 116.27 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.68
LogP ≤ 5	4.35
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,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2256772) is ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccc([N+](=O)[O-])cc4)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1.

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

The InChIKey is ISVFAHXENJHHSY-HDFSHUSISA-N. The full InChI is InChI=1S/C32H30N4O6S/c1-5-41-31(38)28-20(2)33-32-35(29(28)23-11-15-24(16-12-23)34(3)4)30(37)27(43-32)18-22-7-6-8-26(17-22)42-19-21-9-13-25(14-10-21)36(39)40/h6-18,29H,5,19H2,1-4H3/b27-18-/t29-/m0/s1.

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

ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 598.68 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2256772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).