ethyl (2E,5S)-5-(3-methoxyphenyl)-7-methyl-2-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H28N4O7S — CID 98093409

About ethyl (2E,5S)-5-(3-methoxyphenyl)-7-methyl-2-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(3-methoxyphenyl)-7-methyl-2-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98093409) has the molecular formula C28H28N4O7S and a molecular weight of 564.62 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(3-methoxyphenyl)-7-methyl-2-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(3-methoxyphenyl)-7-methyl-2-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98093409
• Molecular Formula: C28H28N4O7S
• Molecular Weight: 564.62 g/mol
• Exact Mass: 564.17
• IUPAC Name: ethyl (2E,5S)-5-(3-methoxyphenyl)-7-methyl-2-[(4-morpholin-4-yl-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/c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cccc(OC)c1
• InChI: InChI=1S/C28H28N4O7S/c1-4-39-27(34)24-17(2)29-28-31(25(24)19-6-5-7-20(16-19)37-3)26(33)23(40-28)15-18-8-9-21(22(14-18)32(35)36)30-10-12-38-13-11-30/h5-9,14-16,25H,4,10-13H2,1-3H3/b23-15+/t25-/m0/s1
• InChIKey: FWBSMMCWYSTRQF-XXMKCSCWSA-N
• XLogP: 2.55
• TPSA: 125.50 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.62
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 (2E,5S)-5-(3-methoxyphenyl)-7-methyl-2-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-5-(3-methoxyphenyl)-7-methyl-2-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98093409) is ethyl (2E,5S)-5-(3-methoxyphenyl)-7-methyl-2-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-5-(3-methoxyphenyl)-7-methyl-2-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-5-(3-methoxyphenyl)-7-methyl-2-[(4-morpholin-4-yl-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/c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cccc(OC)c1.

What is the InChIKey of ethyl (2E,5S)-5-(3-methoxyphenyl)-7-methyl-2-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is FWBSMMCWYSTRQF-XXMKCSCWSA-N. The full InChI is InChI=1S/C28H28N4O7S/c1-4-39-27(34)24-17(2)29-28-31(25(24)19-6-5-7-20(16-19)37-3)26(33)23(40-28)15-18-8-9-21(22(14-18)32(35)36)30-10-12-38-13-11-30/h5-9,14-16,25H,4,10-13H2,1-3H3/b23-15+/t25-/m0/s1.

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

ethyl (2E,5S)-5-(3-methoxyphenyl)-7-methyl-2-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 564.62 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(3-methoxyphenyl)-7-methyl-2-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98093409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).