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

C30H28N4O6S — CID 2298023

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

ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2298023) has the molecular formula C30H28N4O6S and a molecular weight of 572.64 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]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-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2298023
• Molecular Formula: C30H28N4O6S
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.17
• IUPAC Name: ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C30H28N4O6S/c1-6-39-29(36)26-18(3)31-30-33(27(26)19-7-9-20(10-8-19)32(4)5)28(35)25(41-30)16-22-12-14-24(40-22)23-13-11-21(34(37)38)15-17(23)2/h7-16,27H,6H2,1-5H3/b25-16-/t27-/m0/s1
• InChIKey: OZTWVXHGXZBYNC-BIWBSIMWSA-N
• XLogP: 4.34
• TPSA: 120.18 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	4.34
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-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]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-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2298023) is ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]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-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]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-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)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-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is OZTWVXHGXZBYNC-BIWBSIMWSA-N. The full InChI is InChI=1S/C30H28N4O6S/c1-6-39-29(36)26-18(3)31-30-33(27(26)19-7-9-20(10-8-19)32(4)5)28(35)25(41-30)16-22-12-14-24(40-22)23-13-11-21(34(37)38)15-17(23)2/h7-16,27H,6H2,1-5H3/b25-16-/t27-/m0/s1.

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

ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 572.64 g/mol, XLogP of 4.34, 7 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-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2298023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).