(2E,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C33H34N4O7S — CID 126097847

About (2E,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126097847) has the molecular formula C33H34N4O7S and a molecular weight of 630.72 g/mol. Its IUPAC name is (2E,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126097847
• Molecular Formula: C33H34N4O7S
• Molecular Weight: 630.72 g/mol
• Exact Mass: 630.21
• IUPAC Name: (2E,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc(C)c(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C33H34N4O7S/c1-8-35(9-2)32(39)29-20(5)34-33-36(30(29)24-16-22(42-6)10-13-27(24)43-7)31(38)28(45-33)17-23-11-12-26(44-23)21-14-18(3)19(4)25(15-21)37(40)41/h10-17,30H,8-9H2,1-7H3/b28-17+/t30-/m0/s1
• InChIKey: UTVBAKPYMUEIOH-UAMLYEQYSA-N
• XLogP: 4.91
• TPSA: 129.41 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.72
LogP ≤ 5	4.91
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 (2E,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126097847) is (2E,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc(C)c(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC.

What is the InChIKey of (2E,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is UTVBAKPYMUEIOH-UAMLYEQYSA-N. The full InChI is InChI=1S/C33H34N4O7S/c1-8-35(9-2)32(39)29-20(5)34-33-36(30(29)24-16-22(42-6)10-13-27(24)43-7)31(38)28(45-33)17-23-11-12-26(44-23)21-14-18(3)19(4)25(15-21)37(40)41/h10-17,30H,8-9H2,1-7H3/b28-17+/t30-/m0/s1.

What are the key properties of (2E,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 630.72 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126097847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).