benzyl N-ethylcarbamate;N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-yl]cyclohepta-1,3,5-trien-1-yl]formamide

C35H35FN4O5S — CID 142862136

About benzyl N-ethylcarbamate;N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-yl]cyclohepta-1,3,5-trien-1-yl]formamide

benzyl N-ethylcarbamate;N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-yl]cyclohepta-1,3,5-trien-1-yl]formamide (PubChem CID 142862136) has the molecular formula C35H35FN4O5S and a molecular weight of 642.75 g/mol. Its IUPAC name is benzyl N-ethylcarbamate;N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-yl]cyclohepta-1,3,5-trien-1-yl]formamide.

Molecular Properties

• Compound Name: benzyl N-ethylcarbamate;N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-yl]cyclohepta-1,3,5-trien-1-yl]formamide
• PubChem CID: 142862136
• Molecular Formula: C35H35FN4O5S
• Molecular Weight: 642.75 g/mol
• Exact Mass: 642.23
• IUPAC Name: benzyl N-ethylcarbamate;N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-yl]cyclohepta-1,3,5-trien-1-yl]formamide
• SMILES: CCNC(=O)OCc1ccccc1.O=CNC1=CC=C(C2S/C(=N\c3cccc(F)c3)N(CCOc3ccccc3)C2=O)C=CC1
• InChI: InChI=1S/C25H22FN3O3S.C10H13NO2/c26-19-7-5-9-21(16-19)28-25-29(14-15-32-22-10-2-1-3-11-22)24(31)23(33-25)18-6-4-8-20(13-12-18)27-17-30;1-2-11-10(12)13-8-9-6-4-3-5-7-9/h1-7,9-13,16-17,23H,8,14-15H2,(H,27,30);3-7H,2,8H2,1H3,(H,11,12)/b28-25-
• InChIKey: KJPUEAUOISBSRN-WLNXZIBISA-N
• XLogP: 6.29
• TPSA: 109.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.75
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-ethylcarbamate;N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-yl]cyclohepta-1,3,5-trien-1-yl]formamide?

The IUPAC name of benzyl N-ethylcarbamate;N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-yl]cyclohepta-1,3,5-trien-1-yl]formamide (CID 142862136) is benzyl N-ethylcarbamate;N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-yl]cyclohepta-1,3,5-trien-1-yl]formamide.

What is the SMILES notation for benzyl N-ethylcarbamate;N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-yl]cyclohepta-1,3,5-trien-1-yl]formamide?

The canonical SMILES for benzyl N-ethylcarbamate;N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-yl]cyclohepta-1,3,5-trien-1-yl]formamide is CCNC(=O)OCc1ccccc1.O=CNC1=CC=C(C2S/C(=N\c3cccc(F)c3)N(CCOc3ccccc3)C2=O)C=CC1.

What is the InChIKey of benzyl N-ethylcarbamate;N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-yl]cyclohepta-1,3,5-trien-1-yl]formamide?

The InChIKey is KJPUEAUOISBSRN-WLNXZIBISA-N. The full InChI is InChI=1S/C25H22FN3O3S.C10H13NO2/c26-19-7-5-9-21(16-19)28-25-29(14-15-32-22-10-2-1-3-11-22)24(31)23(33-25)18-6-4-8-20(13-12-18)27-17-30;1-2-11-10(12)13-8-9-6-4-3-5-7-9/h1-7,9-13,16-17,23H,8,14-15H2,(H,27,30);3-7H,2,8H2,1H3,(H,11,12)/b28-25-;.

What are the key properties of benzyl N-ethylcarbamate;N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-yl]cyclohepta-1,3,5-trien-1-yl]formamide?

benzyl N-ethylcarbamate;N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-yl]cyclohepta-1,3,5-trien-1-yl]formamide has a molecular weight of 642.75 g/mol, XLogP of 6.29, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-ethylcarbamate;N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-yl]cyclohepta-1,3,5-trien-1-yl]formamide is sourced from PubChem (CID 142862136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).