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

C30H26N4O5S — CID 124533928

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

(2E,5S)-N-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 124533928) has the molecular formula C30H26N4O5S and a molecular weight of 554.63 g/mol. Its IUPAC name is (2E,5S)-N-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5S)-N-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 124533928
• Molecular Formula: C30H26N4O5S
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.16
• IUPAC Name: (2E,5S)-N-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)N=c3s/c(=C/c4cccc([N+](=O)[O-])c4)c(=O)n32)cc1
• InChI: InChI=1S/C30H26N4O5S/c1-17-8-13-24(18(2)14-17)32-28(35)26-19(3)31-30-33(27(26)21-9-11-23(39-4)12-10-21)29(36)25(40-30)16-20-6-5-7-22(15-20)34(37)38/h5-16,27H,1-4H3,(H,32,35)/b25-16+/t27-/m0/s1
• InChIKey: LVCXJXAZBAMDHG-QPJBPQEWSA-N
• XLogP: 4.41
• TPSA: 115.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
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,5S)-N-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5S)-N-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 124533928) is (2E,5S)-N-(2,4-dimethylphenyl)-5-(4-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,5S)-N-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5S)-N-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)N=c3s/c(=C/c4cccc([N+](=O)[O-])c4)c(=O)n32)cc1.

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

The InChIKey is LVCXJXAZBAMDHG-QPJBPQEWSA-N. The full InChI is InChI=1S/C30H26N4O5S/c1-17-8-13-24(18(2)14-17)32-28(35)26-19(3)31-30-33(27(26)21-9-11-23(39-4)12-10-21)29(36)25(40-30)16-20-6-5-7-22(15-20)34(37)38/h5-16,27H,1-4H3,(H,32,35)/b25-16+/t27-/m0/s1.

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

(2E,5S)-N-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 554.63 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-N-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 124533928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).