1-[4-[4-[(5S)-5-[[(2,2-difluoro-1-sulfanylethyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-(3-hydroxyphenyl)butane-1,4-dione

C26H29F3N4O5S — CID 90704455

About 1-[4-[4-[(5S)-5-[[(2,2-difluoro-1-sulfanylethyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-(3-hydroxyphenyl)butane-1,4-dione

1-[4-[4-[(5S)-5-[[(2,2-difluoro-1-sulfanylethyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-(3-hydroxyphenyl)butane-1,4-dione (PubChem CID 90704455) has the molecular formula C26H29F3N4O5S and a molecular weight of 566.60 g/mol. Its IUPAC name is 1-[4-[4-[(5S)-5-[[(2,2-difluoro-1-sulfanylethyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-(3-hydroxyphenyl)butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[4-[4-[(5S)-5-[[(2,2-difluoro-1-sulfanylethyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-(3-hydroxyphenyl)butane-1,4-dione
• PubChem CID: 90704455
• Molecular Formula: C26H29F3N4O5S
• Molecular Weight: 566.60 g/mol
• Exact Mass: 566.18
• IUPAC Name: 1-[4-[4-[(5S)-5-[[(2,2-difluoro-1-sulfanylethyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-(3-hydroxyphenyl)butane-1,4-dione
• SMILES: O=C(CCC(=O)N1CCN(c2ccc(N3C[C@H](CNC(S)C(F)F)OC3=O)cc2F)CC1)c1cccc(O)c1
• InChI: InChI=1S/C26H29F3N4O5S/c27-20-13-17(33-15-19(38-26(33)37)14-30-25(39)24(28)29)4-5-21(20)31-8-10-32(11-9-31)23(36)7-6-22(35)16-2-1-3-18(34)12-16/h1-5,12-13,19,24-25,30,34,39H,6-11,14-15H2/t19-,25?/m0/s1
• InChIKey: MTOZAEIPGXNXRM-UBDBMELISA-N
• XLogP: 3.28
• TPSA: 102.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.60
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(5S)-5-[[(2,2-difluoro-1-sulfanylethyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-(3-hydroxyphenyl)butane-1,4-dione?

The IUPAC name of 1-[4-[4-[(5S)-5-[[(2,2-difluoro-1-sulfanylethyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-(3-hydroxyphenyl)butane-1,4-dione (CID 90704455) is 1-[4-[4-[(5S)-5-[[(2,2-difluoro-1-sulfanylethyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-(3-hydroxyphenyl)butane-1,4-dione.

What is the SMILES notation for 1-[4-[4-[(5S)-5-[[(2,2-difluoro-1-sulfanylethyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-(3-hydroxyphenyl)butane-1,4-dione?

The canonical SMILES for 1-[4-[4-[(5S)-5-[[(2,2-difluoro-1-sulfanylethyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-(3-hydroxyphenyl)butane-1,4-dione is O=C(CCC(=O)N1CCN(c2ccc(N3C[C@H](CNC(S)C(F)F)OC3=O)cc2F)CC1)c1cccc(O)c1.

What is the InChIKey of 1-[4-[4-[(5S)-5-[[(2,2-difluoro-1-sulfanylethyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-(3-hydroxyphenyl)butane-1,4-dione?

The InChIKey is MTOZAEIPGXNXRM-UBDBMELISA-N. The full InChI is InChI=1S/C26H29F3N4O5S/c27-20-13-17(33-15-19(38-26(33)37)14-30-25(39)24(28)29)4-5-21(20)31-8-10-32(11-9-31)23(36)7-6-22(35)16-2-1-3-18(34)12-16/h1-5,12-13,19,24-25,30,34,39H,6-11,14-15H2/t19-,25?/m0/s1.

What are the key properties of 1-[4-[4-[(5S)-5-[[(2,2-difluoro-1-sulfanylethyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-(3-hydroxyphenyl)butane-1,4-dione?

1-[4-[4-[(5S)-5-[[(2,2-difluoro-1-sulfanylethyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-(3-hydroxyphenyl)butane-1,4-dione has a molecular weight of 566.60 g/mol, XLogP of 3.28, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(5S)-5-[[(2,2-difluoro-1-sulfanylethyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-(3-hydroxyphenyl)butane-1,4-dione is sourced from PubChem (CID 90704455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).