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

C35H36N4O5S — CID 58806460

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

benzyl N-[(2S)-1-[4-[2-(4-butan-2-ylphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 58806460) has the molecular formula C35H36N4O5S and a molecular weight of 624.76 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[4-[2-(4-butan-2-ylphenyl)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-[4-[2-(4-butan-2-ylphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 58806460
• Molecular Formula: C35H36N4O5S
• Molecular Weight: 624.76 g/mol
• Exact Mass: 624.24
• IUPAC Name: benzyl N-[(2S)-1-[4-[2-(4-butan-2-ylphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate
• SMILES: CCC(C)c1ccc(/N=C2\SC(c3ccc(NC(=O)[C@H](C)NC(=O)OCc4ccccc4)cc3)C(=O)N2Cc2ccco2)cc1
• InChI: InChI=1S/C35H36N4O5S/c1-4-23(2)26-12-16-29(17-13-26)38-34-39(21-30-11-8-20-43-30)33(41)31(45-34)27-14-18-28(19-15-27)37-32(40)24(3)36-35(42)44-22-25-9-6-5-7-10-25/h5-20,23-24,31H,4,21-22H2,1-3H3,(H,36,42)(H,37,40)/b38-34-/t23?,24-,31?/m0/s1
• InChIKey: FRNRPUJWOPQDIX-GVZJJSARSA-N
• XLogP: 7.55
• TPSA: 113.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.76
LogP ≤ 5	7.55
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-[4-[2-(4-butan-2-ylphenyl)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-[4-[2-(4-butan-2-ylphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate (CID 58806460) is benzyl N-[(2S)-1-[4-[2-(4-butan-2-ylphenyl)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-[4-[2-(4-butan-2-ylphenyl)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-[4-[2-(4-butan-2-ylphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate is CCC(C)c1ccc(/N=C2\SC(c3ccc(NC(=O)[C@H](C)NC(=O)OCc4ccccc4)cc3)C(=O)N2Cc2ccco2)cc1.

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

The InChIKey is FRNRPUJWOPQDIX-GVZJJSARSA-N. The full InChI is InChI=1S/C35H36N4O5S/c1-4-23(2)26-12-16-29(17-13-26)38-34-39(21-30-11-8-20-43-30)33(41)31(45-34)27-14-18-28(19-15-27)37-32(40)24(3)36-35(42)44-22-25-9-6-5-7-10-25/h5-20,23-24,31H,4,21-22H2,1-3H3,(H,36,42)(H,37,40)/b38-34-/t23?,24-,31?/m0/s1.

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

benzyl N-[(2S)-1-[4-[2-(4-butan-2-ylphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 624.76 g/mol, XLogP of 7.55, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[4-[2-(4-butan-2-ylphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58806460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).