propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H25N3O8S — CID 126042916

About propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126042916) has the molecular formula C27H25N3O8S and a molecular weight of 551.58 g/mol. Its IUPAC name is propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126042916
• Molecular Formula: C27H25N3O8S
• Molecular Weight: 551.58 g/mol
• Exact Mass: 551.14
• IUPAC Name: propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc5c(cc4[N+](=O)[O-])OCO5)c(=O)n32)cc1
• InChI: InChI=1S/C27H25N3O8S/c1-5-35-18-8-6-16(7-9-18)24-23(26(32)38-14(2)3)15(4)28-27-29(24)25(31)22(39-27)11-17-10-20-21(37-13-36-20)12-19(17)30(33)34/h6-12,14,24H,5,13H2,1-4H3/b22-11+/t24-/m0/s1
• InChIKey: LITXEUDJDKARQR-SPVXFMEISA-N
• XLogP: 3.22
• TPSA: 131.49 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.58
LogP ≤ 5	3.22
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'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126042916) is propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc5c(cc4[N+](=O)[O-])OCO5)c(=O)n32)cc1.

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

The InChIKey is LITXEUDJDKARQR-SPVXFMEISA-N. The full InChI is InChI=1S/C27H25N3O8S/c1-5-35-18-8-6-16(7-9-18)24-23(26(32)38-14(2)3)15(4)28-27-29(24)25(31)22(39-27)11-17-10-20-21(37-13-36-20)12-19(17)30(33)34/h6-12,14,24H,5,13H2,1-4H3/b22-11+/t24-/m0/s1.

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

propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 551.58 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126042916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).