benzyl N-[(2S)-1-[3-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate

C31H27FN4O5S — CID 58806374

About benzyl N-[(2S)-1-[3-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[3-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 58806374) has the molecular formula C31H27FN4O5S and a molecular weight of 586.65 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[3-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[3-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 58806374
• Molecular Formula: C31H27FN4O5S
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.17
• IUPAC Name: benzyl N-[(2S)-1-[3-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate
• SMILES: C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)c1
• InChI: InChI=1S/C31H27FN4O5S/c1-20(33-31(39)41-19-21-8-3-2-4-9-21)28(37)34-24-12-5-10-22(16-24)27-29(38)36(18-26-14-7-15-40-26)30(42-27)35-25-13-6-11-23(32)17-25/h2-17,20,27H,18-19H2,1H3,(H,33,39)(H,34,37)/b35-30-/t20-,27?/m0/s1
• InChIKey: YVGAMOOVAPUGFM-ILGMHTJISA-N
• XLogP: 6.18
• TPSA: 113.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[3-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[3-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate (CID 58806374) is benzyl N-[(2S)-1-[3-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[3-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[3-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)c1.

What is the InChIKey of benzyl N-[(2S)-1-[3-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate?

The InChIKey is YVGAMOOVAPUGFM-ILGMHTJISA-N. The full InChI is InChI=1S/C31H27FN4O5S/c1-20(33-31(39)41-19-21-8-3-2-4-9-21)28(37)34-24-12-5-10-22(16-24)27-29(38)36(18-26-14-7-15-40-26)30(42-27)35-25-13-6-11-23(32)17-25/h2-17,20,27H,18-19H2,1H3,(H,33,39)(H,34,37)/b35-30-/t20-,27?/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[3-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-1-[3-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 586.65 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[3-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58806374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).