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

C26H25N3O5S2 — CID 3397664

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

2-methylpropyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3397664) has the molecular formula C26H25N3O5S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 2-methylpropyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3397664
• Molecular Formula: C26H25N3O5S2
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.12
• IUPAC Name: 2-methylpropyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CSc1ccc(C2C(C(=O)OCC(C)C)=C(C)N=c3sc(=Cc4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1
• InChI: InChI=1S/C26H25N3O5S2/c1-15(2)14-34-25(31)22-16(3)27-26-28(23(22)18-7-11-20(35-4)12-8-18)24(30)21(36-26)13-17-5-9-19(10-6-17)29(32)33/h5-13,15,23H,14H2,1-4H3
• InChIKey: MWPFSYRSWMQKDZ-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 103.80 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 2-methylpropyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3397664) is 2-methylpropyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methylpropyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CSc1ccc(C2C(C(=O)OCC(C)C)=C(C)N=c3sc(=Cc4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1.

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

The InChIKey is MWPFSYRSWMQKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S2/c1-15(2)14-34-25(31)22-16(3)27-26-28(23(22)18-7-11-20(35-4)12-8-18)24(30)21(36-26)13-17-5-9-19(10-6-17)29(32)33/h5-13,15,23H,14H2,1-4H3.

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

2-methylpropyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 523.64 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3397664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).