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

C24H23N5O5S — CID 42831079

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

methyl 7-ethyl-5-(3-nitrophenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42831079) has the molecular formula C24H23N5O5S and a molecular weight of 493.55 g/mol. Its IUPAC name is methyl 7-ethyl-5-(3-nitrophenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 7-ethyl-5-(3-nitrophenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42831079
• Molecular Formula: C24H23N5O5S
• Molecular Weight: 493.55 g/mol
• Exact Mass: 493.14
• IUPAC Name: methyl 7-ethyl-5-(3-nitrophenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)C(c2cccc([N+](=O)[O-])c2)N2C(CC(=O)NCc3cccnc3)=CSC2=N1
• InChI: InChI=1S/C24H23N5O5S/c1-3-19-21(23(31)34-2)22(16-7-4-8-17(10-16)29(32)33)28-18(14-35-24(28)27-19)11-20(30)26-13-15-6-5-9-25-12-15/h4-10,12,14,22H,3,11,13H2,1-2H3,(H,26,30)
• InChIKey: INCQKYIRQBGJCF-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 127.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.55
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
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 methyl 7-ethyl-5-(3-nitrophenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 7-ethyl-5-(3-nitrophenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42831079) is methyl 7-ethyl-5-(3-nitrophenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 7-ethyl-5-(3-nitrophenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)C(c2cccc([N+](=O)[O-])c2)N2C(CC(=O)NCc3cccnc3)=CSC2=N1.

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

The InChIKey is INCQKYIRQBGJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O5S/c1-3-19-21(23(31)34-2)22(16-7-4-8-17(10-16)29(32)33)28-18(14-35-24(28)27-19)11-20(30)26-13-15-6-5-9-25-12-15/h4-10,12,14,22H,3,11,13H2,1-2H3,(H,26,30).

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

methyl 7-ethyl-5-(3-nitrophenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 493.55 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-ethyl-5-(3-nitrophenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42831079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).