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

C29H32N4O6S — CID 126002612

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

ethyl (2E,5S)-2-[[2-(diethylamino)-5-nitrophenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126002612) has the molecular formula C29H32N4O6S and a molecular weight of 564.66 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[2-(diethylamino)-5-nitrophenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[[2-(diethylamino)-5-nitrophenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126002612
• Molecular Formula: C29H32N4O6S
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.20
• IUPAC Name: ethyl (2E,5S)-2-[[2-(diethylamino)-5-nitrophenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N(CC)CC)c(=O)n2[C@H]1c1ccc(OCC)cc1
• InChI: InChI=1S/C29H32N4O6S/c1-6-31(7-2)23-15-12-21(33(36)37)16-20(23)17-24-27(34)32-26(19-10-13-22(14-11-19)38-8-3)25(28(35)39-9-4)18(5)30-29(32)40-24/h10-17,26H,6-9H2,1-5H3/b24-17+/t26-/m0/s1
• InChIKey: GHTXRXVJLLUCSG-ASSGYOTOSA-N
• XLogP: 3.95
• TPSA: 116.27 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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)-2-[[2-(diethylamino)-5-nitrophenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[[2-(diethylamino)-5-nitrophenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126002612) is ethyl (2E,5S)-2-[[2-(diethylamino)-5-nitrophenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-[[2-(diethylamino)-5-nitrophenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N(CC)CC)c(=O)n2[C@H]1c1ccc(OCC)cc1.

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

The InChIKey is GHTXRXVJLLUCSG-ASSGYOTOSA-N. The full InChI is InChI=1S/C29H32N4O6S/c1-6-31(7-2)23-15-12-21(33(36)37)16-20(23)17-24-27(34)32-26(19-10-13-22(14-11-19)38-8-3)25(28(35)39-9-4)18(5)30-29(32)40-24/h10-17,26H,6-9H2,1-5H3/b24-17+/t26-/m0/s1.

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

ethyl (2E,5S)-2-[[2-(diethylamino)-5-nitrophenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 564.66 g/mol, XLogP of 3.95, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[[2-(diethylamino)-5-nitrophenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126002612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).