N-[2-[4-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]-5-nitrofuran-2-carboxamide

C22H24FN7O7S — CID 126540167

About N-[2-[4-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]-5-nitrofuran-2-carboxamide

N-[2-[4-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]-5-nitrofuran-2-carboxamide (PubChem CID 126540167) has the molecular formula C22H24FN7O7S and a molecular weight of 549.54 g/mol. Its IUPAC name is N-[2-[4-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]-5-nitrofuran-2-carboxamide
• PubChem CID: 126540167
• Molecular Formula: C22H24FN7O7S
• Molecular Weight: 549.54 g/mol
• Exact Mass: 549.14
• IUPAC Name: N-[2-[4-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]-5-nitrofuran-2-carboxamide
• SMILES: NC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CNC(=O)c4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C22H24FN7O7S/c23-15-9-13(29-12-14(36-22(29)33)10-26-21(24)38)1-2-16(15)27-5-7-28(8-6-27)18(31)11-25-20(32)17-3-4-19(37-17)30(34)35/h1-4,9,14H,5-8,10-12H2,(H,25,32)(H3,24,26,38)/t14-/m0/s1
• InChIKey: UGOWRNDJVDBGGO-AWEZNQCLSA-N
• XLogP: 0.56
• TPSA: 176.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.54
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]-5-nitrofuran-2-carboxamide?

The IUPAC name of N-[2-[4-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]-5-nitrofuran-2-carboxamide (CID 126540167) is N-[2-[4-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]-5-nitrofuran-2-carboxamide.

What is the SMILES notation for N-[2-[4-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]-5-nitrofuran-2-carboxamide?

The canonical SMILES for N-[2-[4-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]-5-nitrofuran-2-carboxamide is NC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CNC(=O)c4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of N-[2-[4-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]-5-nitrofuran-2-carboxamide?

The InChIKey is UGOWRNDJVDBGGO-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24FN7O7S/c23-15-9-13(29-12-14(36-22(29)33)10-26-21(24)38)1-2-16(15)27-5-7-28(8-6-27)18(31)11-25-20(32)17-3-4-19(37-17)30(34)35/h1-4,9,14H,5-8,10-12H2,(H,25,32)(H3,24,26,38)/t14-/m0/s1.

What are the key properties of N-[2-[4-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]-5-nitrofuran-2-carboxamide?

N-[2-[4-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]-5-nitrofuran-2-carboxamide has a molecular weight of 549.54 g/mol, XLogP of 0.56, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 126540167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).