ethyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(1,3-thiazole-4-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate

C24H27F2N5O6S — CID 58459524

About ethyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(1,3-thiazole-4-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate

ethyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(1,3-thiazole-4-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate (PubChem CID 58459524) has the molecular formula C24H27F2N5O6S and a molecular weight of 551.57 g/mol. Its IUPAC name is ethyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(1,3-thiazole-4-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(1,3-thiazole-4-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
• PubChem CID: 58459524
• Molecular Formula: C24H27F2N5O6S
• Molecular Weight: 551.57 g/mol
• Exact Mass: 551.17
• IUPAC Name: ethyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(1,3-thiazole-4-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
• SMILES: CCOC(=O)CC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CNC(=O)c4cscn4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C24H27F2N5O6S/c1-2-36-21(33)4-3-16-12-31(24(35)37-16)15-9-17(25)22(18(26)10-15)30-7-5-29(6-8-30)20(32)11-27-23(34)19-13-38-14-28-19/h9-10,13-14,16H,2-8,11-12H2,1H3,(H,27,34)/t16-/m0/s1
• InChIKey: KICLOLFWQJFGFB-INIZCTEOSA-N
• XLogP: 2.17
• TPSA: 121.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.57
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(1,3-thiazole-4-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?

The IUPAC name of ethyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(1,3-thiazole-4-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate (CID 58459524) is ethyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(1,3-thiazole-4-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate.

What is the SMILES notation for ethyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(1,3-thiazole-4-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?

The canonical SMILES for ethyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(1,3-thiazole-4-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate is CCOC(=O)CC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CNC(=O)c4cscn4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of ethyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(1,3-thiazole-4-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?

The InChIKey is KICLOLFWQJFGFB-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27F2N5O6S/c1-2-36-21(33)4-3-16-12-31(24(35)37-16)15-9-17(25)22(18(26)10-15)30-7-5-29(6-8-30)20(32)11-27-23(34)19-13-38-14-28-19/h9-10,13-14,16H,2-8,11-12H2,1H3,(H,27,34)/t16-/m0/s1.

What are the key properties of ethyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(1,3-thiazole-4-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?

ethyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(1,3-thiazole-4-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate has a molecular weight of 551.57 g/mol, XLogP of 2.17, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(1,3-thiazole-4-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate is sourced from PubChem (CID 58459524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).