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

C30H26N4O7S — CID 126087353

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

(2Z,5R)-2-[(2,3-dimethoxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126087353) has the molecular formula C30H26N4O7S and a molecular weight of 586.63 g/mol. Its IUPAC name is (2Z,5R)-2-[(2,3-dimethoxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z,5R)-2-[(2,3-dimethoxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126087353
• Molecular Formula: C30H26N4O7S
• Molecular Weight: 586.63 g/mol
• Exact Mass: 586.15
• IUPAC Name: (2Z,5R)-2-[(2,3-dimethoxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])cc(OC)c4OC)c(=O)n32)cc1
• InChI: InChI=1S/C30H26N4O7S/c1-17-25(28(35)32-20-8-6-5-7-9-20)26(18-10-12-22(39-2)13-11-18)33-29(36)24(42-30(33)31-17)15-19-14-21(34(37)38)16-23(40-3)27(19)41-4/h5-16,26H,1-4H3,(H,32,35)/b24-15-/t26-/m1/s1
• InChIKey: OWDVGXLQMZFXPM-LMSRTUJASA-N
• XLogP: 3.81
• TPSA: 134.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.63
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
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 (2Z,5R)-2-[(2,3-dimethoxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2Z,5R)-2-[(2,3-dimethoxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126087353) is (2Z,5R)-2-[(2,3-dimethoxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (2Z,5R)-2-[(2,3-dimethoxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])cc(OC)c4OC)c(=O)n32)cc1.

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

The InChIKey is OWDVGXLQMZFXPM-LMSRTUJASA-N. The full InChI is InChI=1S/C30H26N4O7S/c1-17-25(28(35)32-20-8-6-5-7-9-20)26(18-10-12-22(39-2)13-11-18)33-29(36)24(42-30(33)31-17)15-19-14-21(34(37)38)16-23(40-3)27(19)41-4/h5-16,26H,1-4H3,(H,32,35)/b24-15-/t26-/m1/s1.

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

(2Z,5R)-2-[(2,3-dimethoxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 586.63 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5R)-2-[(2,3-dimethoxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126087353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).