propan-2-yl (5S)-7-methyl-5-(4-nitrophenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H28N4O6S — CID 98357242

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

propan-2-yl (5S)-7-methyl-5-(4-nitrophenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98357242) has the molecular formula C24H28N4O6S and a molecular weight of 500.58 g/mol. Its IUPAC name is propan-2-yl (5S)-7-methyl-5-(4-nitrophenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (5S)-7-methyl-5-(4-nitrophenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98357242
• Molecular Formula: C24H28N4O6S
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.17
• IUPAC Name: propan-2-yl (5S)-7-methyl-5-(4-nitrophenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)[C@H](c2ccc([N+](=O)[O-])cc2)N2C(CC(=O)NC[C@@H]3CCCO3)=CSC2=N1
• InChI: InChI=1S/C24H28N4O6S/c1-14(2)34-23(30)21-15(3)26-24-27(22(21)16-6-8-17(9-7-16)28(31)32)18(13-35-24)11-20(29)25-12-19-5-4-10-33-19/h6-9,13-14,19,22H,4-5,10-12H2,1-3H3,(H,25,29)/t19-,22-/m0/s1
• InChIKey: JVSNNIMXFIFLPM-UGKGYDQZSA-N
• XLogP: 3.81
• TPSA: 123.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	3.81
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 propan-2-yl (5S)-7-methyl-5-(4-nitrophenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (5S)-7-methyl-5-(4-nitrophenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98357242) is propan-2-yl (5S)-7-methyl-5-(4-nitrophenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (5S)-7-methyl-5-(4-nitrophenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)[C@H](c2ccc([N+](=O)[O-])cc2)N2C(CC(=O)NC[C@@H]3CCCO3)=CSC2=N1.

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

The InChIKey is JVSNNIMXFIFLPM-UGKGYDQZSA-N. The full InChI is InChI=1S/C24H28N4O6S/c1-14(2)34-23(30)21-15(3)26-24-27(22(21)16-6-8-17(9-7-16)28(31)32)18(13-35-24)11-20(29)25-12-19-5-4-10-33-19/h6-9,13-14,19,22H,4-5,10-12H2,1-3H3,(H,25,29)/t19-,22-/m0/s1.

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

propan-2-yl (5S)-7-methyl-5-(4-nitrophenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 500.58 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (5S)-7-methyl-5-(4-nitrophenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98357242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).