(2E,5S)-7-methyl-5-(4-methylphenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C28H22N4O4S — CID 35793192

About (2E,5S)-7-methyl-5-(4-methylphenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-7-methyl-5-(4-methylphenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 35793192) has the molecular formula C28H22N4O4S and a molecular weight of 510.58 g/mol. Its IUPAC name is (2E,5S)-7-methyl-5-(4-methylphenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5S)-7-methyl-5-(4-methylphenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 35793192
• Molecular Formula: C28H22N4O4S
• Molecular Weight: 510.58 g/mol
• Exact Mass: 510.14
• IUPAC Name: (2E,5S)-7-methyl-5-(4-methylphenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C)cc2)n2c(s/c(=C/c3ccc([N+](=O)[O-])cc3)c2=O)=N1
• InChI: InChI=1S/C28H22N4O4S/c1-17-8-12-20(13-9-17)25-24(26(33)30-21-6-4-3-5-7-21)18(2)29-28-31(25)27(34)23(37-28)16-19-10-14-22(15-11-19)32(35)36/h3-16,25H,1-2H3,(H,30,33)/b23-16+/t25-/m0/s1
• InChIKey: WQTDZCDQFBSMFB-ZMIGGIFCSA-N
• XLogP: 4.09
• TPSA: 106.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
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 (2E,5S)-7-methyl-5-(4-methylphenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5S)-7-methyl-5-(4-methylphenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 35793192) is (2E,5S)-7-methyl-5-(4-methylphenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (2E,5S)-7-methyl-5-(4-methylphenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C)cc2)n2c(s/c(=C/c3ccc([N+](=O)[O-])cc3)c2=O)=N1.

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

The InChIKey is WQTDZCDQFBSMFB-ZMIGGIFCSA-N. The full InChI is InChI=1S/C28H22N4O4S/c1-17-8-12-20(13-9-17)25-24(26(33)30-21-6-4-3-5-7-21)18(2)29-28-31(25)27(34)23(37-28)16-19-10-14-22(15-11-19)32(35)36/h3-16,25H,1-2H3,(H,30,33)/b23-16+/t25-/m0/s1.

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

(2E,5S)-7-methyl-5-(4-methylphenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 510.58 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-7-methyl-5-(4-methylphenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 35793192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).