benzyl 2-[(1R,3S,7S)-6-azido-1-hydroxy-7-methyl-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carboxylate

C24H32N4O4S — CID 160686568

About benzyl 2-[(1R,3S,7S)-6-azido-1-hydroxy-7-methyl-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carboxylate

benzyl 2-[(1R,3S,7S)-6-azido-1-hydroxy-7-methyl-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carboxylate (PubChem CID 160686568) has the molecular formula C24H32N4O4S and a molecular weight of 472.61 g/mol. Its IUPAC name is benzyl 2-[(1R,3S,7S)-6-azido-1-hydroxy-7-methyl-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-[(1R,3S,7S)-6-azido-1-hydroxy-7-methyl-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 160686568
• Molecular Formula: C24H32N4O4S
• Molecular Weight: 472.61 g/mol
• Exact Mass: 472.21
• IUPAC Name: benzyl 2-[(1R,3S,7S)-6-azido-1-hydroxy-7-methyl-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carboxylate
• SMILES: CC[C@H](C)C(N=[N+]=[N-])C(=O)C[C@H](C[C@@H](O)c1nc(C(=O)OCc2ccccc2)cs1)C(C)C
• InChI: InChI=1S/C24H32N4O4S/c1-5-16(4)22(27-28-25)20(29)11-18(15(2)3)12-21(30)23-26-19(14-33-23)24(31)32-13-17-9-7-6-8-10-17/h6-10,14-16,18,21-22,30H,5,11-13H2,1-4H3/t16-,18+,21+,22?/m0/s1
• InChIKey: NUJYVMCNQZEOGE-FDXPTNAVSA-N
• XLogP: 5.88
• TPSA: 125.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.61
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(1R,3S,7S)-6-azido-1-hydroxy-7-methyl-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of benzyl 2-[(1R,3S,7S)-6-azido-1-hydroxy-7-methyl-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carboxylate (CID 160686568) is benzyl 2-[(1R,3S,7S)-6-azido-1-hydroxy-7-methyl-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for benzyl 2-[(1R,3S,7S)-6-azido-1-hydroxy-7-methyl-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for benzyl 2-[(1R,3S,7S)-6-azido-1-hydroxy-7-methyl-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carboxylate is CC[C@H](C)C(N=[N+]=[N-])C(=O)C[C@H](C[C@@H](O)c1nc(C(=O)OCc2ccccc2)cs1)C(C)C.

What is the InChIKey of benzyl 2-[(1R,3S,7S)-6-azido-1-hydroxy-7-methyl-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carboxylate?

The InChIKey is NUJYVMCNQZEOGE-FDXPTNAVSA-N. The full InChI is InChI=1S/C24H32N4O4S/c1-5-16(4)22(27-28-25)20(29)11-18(15(2)3)12-21(30)23-26-19(14-33-23)24(31)32-13-17-9-7-6-8-10-17/h6-10,14-16,18,21-22,30H,5,11-13H2,1-4H3/t16-,18+,21+,22?/m0/s1.

What are the key properties of benzyl 2-[(1R,3S,7S)-6-azido-1-hydroxy-7-methyl-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carboxylate?

benzyl 2-[(1R,3S,7S)-6-azido-1-hydroxy-7-methyl-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carboxylate has a molecular weight of 472.61 g/mol, XLogP of 5.88, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[(1R,3S,7S)-6-azido-1-hydroxy-7-methyl-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 160686568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).