(2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C26H25ClN4O4S — CID 126110435

About (2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126110435) has the molecular formula C26H25ClN4O4S and a molecular weight of 525.03 g/mol. Its IUPAC name is (2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126110435
• Molecular Formula: C26H25ClN4O4S
• Molecular Weight: 525.03 g/mol
• Exact Mass: 524.13
• IUPAC Name: (2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(4-methyl-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\c3ccc(C)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C26H25ClN4O4S/c1-5-29(6-2)25(33)22-16(4)28-26-30(23(22)18-9-11-19(27)12-10-18)24(32)21(36-26)14-17-8-7-15(3)20(13-17)31(34)35/h7-14,23H,5-6H2,1-4H3/b21-14-/t23-/m1/s1
• InChIKey: DLUYGDFLJVNEBA-LJJBLSSYSA-N
• XLogP: 3.97
• TPSA: 97.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.03
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126110435) is (2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(4-methyl-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\c3ccc(C)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of (2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is DLUYGDFLJVNEBA-LJJBLSSYSA-N. The full InChI is InChI=1S/C26H25ClN4O4S/c1-5-29(6-2)25(33)22-16(4)28-26-30(23(22)18-9-11-19(27)12-10-18)24(32)21(36-26)14-17-8-7-15(3)20(13-17)31(34)35/h7-14,23H,5-6H2,1-4H3/b21-14-/t23-/m1/s1.

What are the key properties of (2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 525.03 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126110435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).