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

C27H27N3O6S — CID 6118876

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

2-methylpropyl (2Z)-5-(4-ethoxyphenyl)-7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6118876) has the molecular formula C27H27N3O6S and a molecular weight of 521.60 g/mol. Its IUPAC name is 2-methylpropyl (2Z)-5-(4-ethoxyphenyl)-7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (2Z)-5-(4-ethoxyphenyl)-7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6118876
• Molecular Formula: C27H27N3O6S
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.16
• IUPAC Name: 2-methylpropyl (2Z)-5-(4-ethoxyphenyl)-7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1ccc(C2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C\c4ccccc4[N+](=O)[O-])c(=O)n32)cc1
• InChI: InChI=1S/C27H27N3O6S/c1-5-35-20-12-10-18(11-13-20)24-23(26(32)36-15-16(2)3)17(4)28-27-29(24)25(31)22(37-27)14-19-8-6-7-9-21(19)30(33)34/h6-14,16,24H,5,15H2,1-4H3/b22-14-
• InChIKey: XTSIFMDOLSDCHI-HMAPJEAMSA-N
• XLogP: 3.74
• TPSA: 113.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	3.74
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 (2Z)-5-(4-ethoxyphenyl)-7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methylpropyl (2Z)-5-(4-ethoxyphenyl)-7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6118876) is 2-methylpropyl (2Z)-5-(4-ethoxyphenyl)-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 (2Z)-5-(4-ethoxyphenyl)-7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methylpropyl (2Z)-5-(4-ethoxyphenyl)-7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1ccc(C2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C\c4ccccc4[N+](=O)[O-])c(=O)n32)cc1.

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

The InChIKey is XTSIFMDOLSDCHI-HMAPJEAMSA-N. The full InChI is InChI=1S/C27H27N3O6S/c1-5-35-20-12-10-18(11-13-20)24-23(26(32)36-15-16(2)3)17(4)28-27-29(24)25(31)22(37-27)14-19-8-6-7-9-21(19)30(33)34/h6-14,16,24H,5,15H2,1-4H3/b22-14-.

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

2-methylpropyl (2Z)-5-(4-ethoxyphenyl)-7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 521.60 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (2Z)-5-(4-ethoxyphenyl)-7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6118876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).