propan-2-yl (2Z,5S)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C22H19N3O5S2 — CID 2144094

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

propan-2-yl (2Z,5S)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2144094) has the molecular formula C22H19N3O5S2 and a molecular weight of 469.54 g/mol. Its IUPAC name is propan-2-yl (2Z,5S)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2Z,5S)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2144094
• Molecular Formula: C22H19N3O5S2
• Molecular Weight: 469.54 g/mol
• Exact Mass: 469.08
• IUPAC Name: propan-2-yl (2Z,5S)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)n2c(s/c(=C\c3ccc([N+](=O)[O-])cc3)c2=O)=N1
• InChI: InChI=1S/C22H19N3O5S2/c1-12(2)30-21(27)18-13(3)23-22-24(19(18)16-5-4-10-31-16)20(26)17(32-22)11-14-6-8-15(9-7-14)25(28)29/h4-12,19H,1-3H3/b17-11-/t19-/m1/s1
• InChIKey: ONEMLECLZOJZOV-DPWKNNTCSA-N
• XLogP: 3.16
• TPSA: 103.80 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.54
LogP ≤ 5	3.16
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 propan-2-yl (2Z,5S)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (2Z,5S)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2144094) is propan-2-yl (2Z,5S)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (2Z,5S)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)n2c(s/c(=C\c3ccc([N+](=O)[O-])cc3)c2=O)=N1.

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

The InChIKey is ONEMLECLZOJZOV-DPWKNNTCSA-N. The full InChI is InChI=1S/C22H19N3O5S2/c1-12(2)30-21(27)18-13(3)23-22-24(19(18)16-5-4-10-31-16)20(26)17(32-22)11-14-6-8-15(9-7-14)25(28)29/h4-12,19H,1-3H3/b17-11-/t19-/m1/s1.

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

propan-2-yl (2Z,5S)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 469.54 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2Z,5S)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2144094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).