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

C31H26ClN3O7S — CID 126090223

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

ethyl (2E,5S)-2-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-5-(4-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126090223) has the molecular formula C31H26ClN3O7S and a molecular weight of 620.08 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-5-(4-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-5-(4-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126090223
• Molecular Formula: C31H26ClN3O7S
• Molecular Weight: 620.08 g/mol
• Exact Mass: 619.12
• IUPAC Name: ethyl (2E,5S)-2-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-5-(4-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OCc3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C31H26ClN3O7S/c1-4-41-30(37)26-18(2)33-31-34(27(26)20-10-14-23(15-11-20)35(38)39)29(36)25(43-31)16-21-6-5-7-24(40-3)28(21)42-17-19-8-12-22(32)13-9-19/h5-16,27H,4,17H2,1-3H3/b25-16+/t27-/m0/s1
• InChIKey: WMIWQNIHWQKUQR-QPJBPQEWSA-N
• XLogP: 4.95
• TPSA: 122.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.08
LogP ≤ 5	4.95
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 (2E,5S)-2-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-5-(4-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-5-(4-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126090223) is ethyl (2E,5S)-2-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-5-(4-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-5-(4-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OCc3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is WMIWQNIHWQKUQR-QPJBPQEWSA-N. The full InChI is InChI=1S/C31H26ClN3O7S/c1-4-41-30(37)26-18(2)33-31-34(27(26)20-10-14-23(15-11-20)35(38)39)29(36)25(43-31)16-21-6-5-7-24(40-3)28(21)42-17-19-8-12-22(32)13-9-19/h5-16,27H,4,17H2,1-3H3/b25-16+/t27-/m0/s1.

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

ethyl (2E,5S)-2-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-5-(4-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 620.08 g/mol, XLogP of 4.95, 9 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-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-5-(4-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126090223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).