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

C33H31N3O6S — CID 6119819

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

benzyl (2Z)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-(4-pentoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6119819) has the molecular formula C33H31N3O6S and a molecular weight of 597.69 g/mol. Its IUPAC name is benzyl (2Z)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-(4-pentoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl (2Z)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-(4-pentoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6119819
• Molecular Formula: C33H31N3O6S
• Molecular Weight: 597.69 g/mol
• Exact Mass: 597.19
• IUPAC Name: benzyl (2Z)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-(4-pentoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCCCOc1ccc(C2C(C(=O)OCc3ccccc3)=C(C)N=c3s/c(=C\c4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1
• InChI: InChI=1S/C33H31N3O6S/c1-3-4-8-19-41-27-17-13-25(14-18-27)30-29(32(38)42-21-24-9-6-5-7-10-24)22(2)34-33-35(30)31(37)28(43-33)20-23-11-15-26(16-12-23)36(39)40/h5-7,9-18,20,30H,3-4,8,19,21H2,1-2H3/b28-20-
• InChIKey: BVLDWOGFJVEDOC-RRAHZORUSA-N
• XLogP: 5.46
• TPSA: 113.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.69
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 benzyl (2Z)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-(4-pentoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of benzyl (2Z)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-(4-pentoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6119819) is benzyl (2Z)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-(4-pentoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for benzyl (2Z)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-(4-pentoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCCCOc1ccc(C2C(C(=O)OCc3ccccc3)=C(C)N=c3s/c(=C\c4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1.

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

The InChIKey is BVLDWOGFJVEDOC-RRAHZORUSA-N. The full InChI is InChI=1S/C33H31N3O6S/c1-3-4-8-19-41-27-17-13-25(14-18-27)30-29(32(38)42-21-24-9-6-5-7-10-24)22(2)34-33-35(30)31(37)28(43-33)20-23-11-15-26(16-12-23)36(39)40/h5-7,9-18,20,30H,3-4,8,19,21H2,1-2H3/b28-20-.

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

benzyl (2Z)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-(4-pentoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 597.69 g/mol, XLogP of 5.46, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2Z)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-(4-pentoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6119819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).