(2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C26H26N4O5S — CID 126107207

About (2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126107207) has the molecular formula C26H26N4O5S and a molecular weight of 506.58 g/mol. Its IUPAC name is (2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126107207
• Molecular Formula: C26H26N4O5S
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.16
• IUPAC Name: (2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1OC
• InChI: InChI=1S/C26H26N4O5S/c1-5-28(6-2)25(32)22-16(3)27-26-29(23(22)19-12-7-8-13-20(19)35-4)24(31)21(36-26)15-17-10-9-11-18(14-17)30(33)34/h7-15,23H,5-6H2,1-4H3/b21-15+/t23-/m1/s1
• InChIKey: XCYPLKYEXVEJKB-JDCXBEBJSA-N
• XLogP: 3.02
• TPSA: 107.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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,5R)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126107207) is (2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1OC.

What is the InChIKey of (2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is XCYPLKYEXVEJKB-JDCXBEBJSA-N. The full InChI is InChI=1S/C26H26N4O5S/c1-5-28(6-2)25(32)22-16(3)27-26-29(23(22)19-12-7-8-13-20(19)35-4)24(31)21(36-26)15-17-10-9-11-18(14-17)30(33)34/h7-15,23H,5-6H2,1-4H3/b21-15+/t23-/m1/s1.

What are the key properties of (2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 506.58 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126107207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).