ethyl (5S)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H19N3O7S — CID 129441594

About ethyl (5S)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129441594) has the molecular formula C24H19N3O7S and a molecular weight of 493.50 g/mol. Its IUPAC name is ethyl (5S)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129441594
• Molecular Formula: C24H19N3O7S
• Molecular Weight: 493.50 g/mol
• Exact Mass: 493.09
• IUPAC Name: ethyl (5S)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H19N3O7S/c1-3-32-23(29)20-13(2)25-24-26(21(20)15-5-4-6-16(11-15)27(30)31)22(28)19(35-24)10-14-7-8-17-18(9-14)34-12-33-17/h4-11,21H,3,12H2,1-2H3/t21-/m0/s1
• InChIKey: AMVUVURXYZECEP-NRFANRHFSA-N
• XLogP: 2.44
• TPSA: 122.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.50
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 ethyl (5S)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129441594) is ethyl (5S)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5S)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5S)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of ethyl (5S)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is AMVUVURXYZECEP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H19N3O7S/c1-3-32-23(29)20-13(2)25-24-26(21(20)15-5-4-6-16(11-15)27(30)31)22(28)19(35-24)10-14-7-8-17-18(9-14)34-12-33-17/h4-11,21H,3,12H2,1-2H3/t21-/m0/s1.

What are the key properties of ethyl (5S)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5S)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 493.50 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129441594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).