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

C29H29N3O8S — CID 98172240

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

2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-ethoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98172240) has the molecular formula C29H29N3O8S and a molecular weight of 579.63 g/mol. Its IUPAC name is 2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-ethoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-ethoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98172240
• Molecular Formula: C29H29N3O8S
• Molecular Weight: 579.63 g/mol
• Exact Mass: 579.17
• IUPAC Name: 2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-ethoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc([N+](=O)[O-])cc4)c(=O)n32)ccc1OC(C)=O
• InChI: InChI=1S/C29H29N3O8S/c1-6-38-23-14-20(9-12-22(23)40-18(5)33)26-25(28(35)39-15-16(2)3)17(4)30-29-31(26)27(34)24(41-29)13-19-7-10-21(11-8-19)32(36)37/h7-14,16,26H,6,15H2,1-5H3/b24-13+/t26-/m1/s1
• InChIKey: GBVGLZHKVXBTFB-DJTCXORXSA-N
• XLogP: 3.67
• TPSA: 139.33 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.63
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-ethoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98172240) is 2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-ethoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-ethoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc([N+](=O)[O-])cc4)c(=O)n32)ccc1OC(C)=O.

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

The InChIKey is GBVGLZHKVXBTFB-DJTCXORXSA-N. The full InChI is InChI=1S/C29H29N3O8S/c1-6-38-23-14-20(9-12-22(23)40-18(5)33)26-25(28(35)39-15-16(2)3)17(4)30-29-31(26)27(34)24(41-29)13-19-7-10-21(11-8-19)32(36)37/h7-14,16,26H,6,15H2,1-5H3/b24-13+/t26-/m1/s1.

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

2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-ethoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 579.63 g/mol, XLogP of 3.67, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-ethoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98172240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).