3-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1-oxo-3,6-dihydro-2H-thiopyran-1-ylidene]amino]propyl butanoate

C24H32FN3O6S — CID 142175976

About 3-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1-oxo-3,6-dihydro-2H-thiopyran-1-ylidene]amino]propyl butanoate

3-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1-oxo-3,6-dihydro-2H-thiopyran-1-ylidene]amino]propyl butanoate (PubChem CID 142175976) has the molecular formula C24H32FN3O6S and a molecular weight of 509.60 g/mol. Its IUPAC name is 3-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1-oxo-3,6-dihydro-2H-thiopyran-1-ylidene]amino]propyl butanoate.

Molecular Properties

• Compound Name: 3-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1-oxo-3,6-dihydro-2H-thiopyran-1-ylidene]amino]propyl butanoate
• PubChem CID: 142175976
• Molecular Formula: C24H32FN3O6S
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.20
• IUPAC Name: 3-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1-oxo-3,6-dihydro-2H-thiopyran-1-ylidene]amino]propyl butanoate
• SMILES: CCCC(=O)OCCCN=S1(=O)CC=C(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1
• InChI: InChI=1S/C24H32FN3O6S/c1-3-5-23(30)33-11-4-10-27-35(32)12-8-18(9-13-35)21-7-6-19(14-22(21)25)28-16-20(34-24(28)31)15-26-17(2)29/h6-8,14,20H,3-5,9-13,15-16H2,1-2H3,(H,26,29)
• InChIKey: BORQVPCXHWAAGN-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 114.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1-oxo-3,6-dihydro-2H-thiopyran-1-ylidene]amino]propyl butanoate?

The IUPAC name of 3-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1-oxo-3,6-dihydro-2H-thiopyran-1-ylidene]amino]propyl butanoate (CID 142175976) is 3-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1-oxo-3,6-dihydro-2H-thiopyran-1-ylidene]amino]propyl butanoate.

What is the SMILES notation for 3-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1-oxo-3,6-dihydro-2H-thiopyran-1-ylidene]amino]propyl butanoate?

The canonical SMILES for 3-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1-oxo-3,6-dihydro-2H-thiopyran-1-ylidene]amino]propyl butanoate is CCCC(=O)OCCCN=S1(=O)CC=C(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1.

What is the InChIKey of 3-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1-oxo-3,6-dihydro-2H-thiopyran-1-ylidene]amino]propyl butanoate?

The InChIKey is BORQVPCXHWAAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O6S/c1-3-5-23(30)33-11-4-10-27-35(32)12-8-18(9-13-35)21-7-6-19(14-22(21)25)28-16-20(34-24(28)31)15-26-17(2)29/h6-8,14,20H,3-5,9-13,15-16H2,1-2H3,(H,26,29).

What are the key properties of 3-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1-oxo-3,6-dihydro-2H-thiopyran-1-ylidene]amino]propyl butanoate?

3-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1-oxo-3,6-dihydro-2H-thiopyran-1-ylidene]amino]propyl butanoate has a molecular weight of 509.60 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1-oxo-3,6-dihydro-2H-thiopyran-1-ylidene]amino]propyl butanoate is sourced from PubChem (CID 142175976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).