2-phenylethyl N-[3-[4-[2-(3-fluoro-4-methoxyphenyl)imino-4-oxo-3-(4H-pyran-2-ylmethyl)-1,3-thiazolidin-5-yl]anilino]-3-oxopropyl]carbamate

C34H33FN4O6S — CID 142862047

About 2-phenylethyl N-[3-[4-[2-(3-fluoro-4-methoxyphenyl)imino-4-oxo-3-(4H-pyran-2-ylmethyl)-1,3-thiazolidin-5-yl]anilino]-3-oxopropyl]carbamate

2-phenylethyl N-[3-[4-[2-(3-fluoro-4-methoxyphenyl)imino-4-oxo-3-(4H-pyran-2-ylmethyl)-1,3-thiazolidin-5-yl]anilino]-3-oxopropyl]carbamate (PubChem CID 142862047) has the molecular formula C34H33FN4O6S and a molecular weight of 644.73 g/mol. Its IUPAC name is 2-phenylethyl N-[3-[4-[2-(3-fluoro-4-methoxyphenyl)imino-4-oxo-3-(4H-pyran-2-ylmethyl)-1,3-thiazolidin-5-yl]anilino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: 2-phenylethyl N-[3-[4-[2-(3-fluoro-4-methoxyphenyl)imino-4-oxo-3-(4H-pyran-2-ylmethyl)-1,3-thiazolidin-5-yl]anilino]-3-oxopropyl]carbamate
• PubChem CID: 142862047
• Molecular Formula: C34H33FN4O6S
• Molecular Weight: 644.73 g/mol
• Exact Mass: 644.21
• IUPAC Name: 2-phenylethyl N-[3-[4-[2-(3-fluoro-4-methoxyphenyl)imino-4-oxo-3-(4H-pyran-2-ylmethyl)-1,3-thiazolidin-5-yl]anilino]-3-oxopropyl]carbamate
• SMILES: COc1ccc(/N=C2\SC(c3ccc(NC(=O)CCNC(=O)OCCc4ccccc4)cc3)C(=O)N2CC2=CCC=CO2)cc1F
• InChI: InChI=1S/C34H33FN4O6S/c1-43-29-15-14-26(21-28(29)35)38-33-39(22-27-9-5-6-19-44-27)32(41)31(46-33)24-10-12-25(13-11-24)37-30(40)16-18-36-34(42)45-20-17-23-7-3-2-4-8-23/h2-4,6-15,19,21,31H,5,16-18,20,22H2,1H3,(H,36,42)(H,37,40)/b38-33-
• InChIKey: OKLWHUYEGXRICE-GUPKEBGXSA-N
• XLogP: 6.25
• TPSA: 118.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.73
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl N-[3-[4-[2-(3-fluoro-4-methoxyphenyl)imino-4-oxo-3-(4H-pyran-2-ylmethyl)-1,3-thiazolidin-5-yl]anilino]-3-oxopropyl]carbamate?

The IUPAC name of 2-phenylethyl N-[3-[4-[2-(3-fluoro-4-methoxyphenyl)imino-4-oxo-3-(4H-pyran-2-ylmethyl)-1,3-thiazolidin-5-yl]anilino]-3-oxopropyl]carbamate (CID 142862047) is 2-phenylethyl N-[3-[4-[2-(3-fluoro-4-methoxyphenyl)imino-4-oxo-3-(4H-pyran-2-ylmethyl)-1,3-thiazolidin-5-yl]anilino]-3-oxopropyl]carbamate.

What is the SMILES notation for 2-phenylethyl N-[3-[4-[2-(3-fluoro-4-methoxyphenyl)imino-4-oxo-3-(4H-pyran-2-ylmethyl)-1,3-thiazolidin-5-yl]anilino]-3-oxopropyl]carbamate?

The canonical SMILES for 2-phenylethyl N-[3-[4-[2-(3-fluoro-4-methoxyphenyl)imino-4-oxo-3-(4H-pyran-2-ylmethyl)-1,3-thiazolidin-5-yl]anilino]-3-oxopropyl]carbamate is COc1ccc(/N=C2\SC(c3ccc(NC(=O)CCNC(=O)OCCc4ccccc4)cc3)C(=O)N2CC2=CCC=CO2)cc1F.

What is the InChIKey of 2-phenylethyl N-[3-[4-[2-(3-fluoro-4-methoxyphenyl)imino-4-oxo-3-(4H-pyran-2-ylmethyl)-1,3-thiazolidin-5-yl]anilino]-3-oxopropyl]carbamate?

The InChIKey is OKLWHUYEGXRICE-GUPKEBGXSA-N. The full InChI is InChI=1S/C34H33FN4O6S/c1-43-29-15-14-26(21-28(29)35)38-33-39(22-27-9-5-6-19-44-27)32(41)31(46-33)24-10-12-25(13-11-24)37-30(40)16-18-36-34(42)45-20-17-23-7-3-2-4-8-23/h2-4,6-15,19,21,31H,5,16-18,20,22H2,1H3,(H,36,42)(H,37,40)/b38-33-.

What are the key properties of 2-phenylethyl N-[3-[4-[2-(3-fluoro-4-methoxyphenyl)imino-4-oxo-3-(4H-pyran-2-ylmethyl)-1,3-thiazolidin-5-yl]anilino]-3-oxopropyl]carbamate?

2-phenylethyl N-[3-[4-[2-(3-fluoro-4-methoxyphenyl)imino-4-oxo-3-(4H-pyran-2-ylmethyl)-1,3-thiazolidin-5-yl]anilino]-3-oxopropyl]carbamate has a molecular weight of 644.73 g/mol, XLogP of 6.25, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylethyl N-[3-[4-[2-(3-fluoro-4-methoxyphenyl)imino-4-oxo-3-(4H-pyran-2-ylmethyl)-1,3-thiazolidin-5-yl]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 142862047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).