methyl (5S)-7-methyl-5-(3-nitrophenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C23H21N5O5S — CID 98358139

About methyl (5S)-7-methyl-5-(3-nitrophenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5S)-7-methyl-5-(3-nitrophenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98358139) has the molecular formula C23H21N5O5S and a molecular weight of 479.52 g/mol. Its IUPAC name is methyl (5S)-7-methyl-5-(3-nitrophenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5S)-7-methyl-5-(3-nitrophenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98358139
• Molecular Formula: C23H21N5O5S
• Molecular Weight: 479.52 g/mol
• Exact Mass: 479.13
• IUPAC Name: methyl (5S)-7-methyl-5-(3-nitrophenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccncc3)N2[C@H]1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C23H21N5O5S/c1-14-20(22(30)33-2)21(16-4-3-5-17(10-16)28(31)32)27-18(13-34-23(27)26-14)11-19(29)25-12-15-6-8-24-9-7-15/h3-10,13,21H,11-12H2,1-2H3,(H,25,29)/t21-/m0/s1
• InChIKey: UWUCLSFDKMRPRU-NRFANRHFSA-N
• XLogP: 3.44
• TPSA: 127.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.52
LogP ≤ 5	3.44
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 (5S)-7-methyl-5-(3-nitrophenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (5S)-7-methyl-5-(3-nitrophenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98358139) is methyl (5S)-7-methyl-5-(3-nitrophenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (5S)-7-methyl-5-(3-nitrophenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (5S)-7-methyl-5-(3-nitrophenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccncc3)N2[C@H]1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of methyl (5S)-7-methyl-5-(3-nitrophenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is UWUCLSFDKMRPRU-NRFANRHFSA-N. The full InChI is InChI=1S/C23H21N5O5S/c1-14-20(22(30)33-2)21(16-4-3-5-17(10-16)28(31)32)27-18(13-34-23(27)26-14)11-19(29)25-12-15-6-8-24-9-7-15/h3-10,13,21H,11-12H2,1-2H3,(H,25,29)/t21-/m0/s1.

What are the key properties of methyl (5S)-7-methyl-5-(3-nitrophenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (5S)-7-methyl-5-(3-nitrophenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 479.52 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S)-7-methyl-5-(3-nitrophenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98358139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).