2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H25N3O7S — CID 3396686

About 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3396686) has the molecular formula C27H25N3O7S and a molecular weight of 535.58 g/mol. Its IUPAC name is 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3396686
• Molecular Formula: C27H25N3O7S
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.14
• IUPAC Name: 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)c1ccc(C2C(C(=O)OCC(C)C)=C(C)N=c3sc(=Cc4ccccc4[N+](=O)[O-])c(=O)n32)cc1
• InChI: InChI=1S/C27H25N3O7S/c1-15(2)14-37-26(33)22-16(3)28-27-29(23(22)17-9-11-18(12-10-17)25(32)36-4)24(31)21(38-27)13-19-7-5-6-8-20(19)30(34)35/h5-13,15,23H,14H2,1-4H3
• InChIKey: IUJOFSKRFSHACQ-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 130.10 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	0
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 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3396686) is 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)c1ccc(C2C(C(=O)OCC(C)C)=C(C)N=c3sc(=Cc4ccccc4[N+](=O)[O-])c(=O)n32)cc1.

What is the InChIKey of 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is IUJOFSKRFSHACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O7S/c1-15(2)14-37-26(33)22-16(3)28-27-29(23(22)17-9-11-18(12-10-17)25(32)36-4)24(31)21(38-27)13-19-7-5-6-8-20(19)30(34)35/h5-13,15,23H,14H2,1-4H3.

What are the key properties of 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 535.58 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3396686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).