benzyl (2S)-2-[[4-[2-(4-cyanophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C34H29N5O5S — CID 53318953

About benzyl (2S)-2-[[4-[2-(4-cyanophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[4-[2-(4-cyanophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 53318953) has the molecular formula C34H29N5O5S and a molecular weight of 619.70 g/mol. Its IUPAC name is benzyl (2S)-2-[[4-[2-(4-cyanophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[4-[2-(4-cyanophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 53318953
• Molecular Formula: C34H29N5O5S
• Molecular Weight: 619.70 g/mol
• Exact Mass: 619.19
• IUPAC Name: benzyl (2S)-2-[[4-[2-(4-cyanophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: N#Cc1ccc(/N=C2\SC(c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OCc4ccccc4)cc3)C(=O)N2Cc2ccco2)cc1
• InChI: InChI=1S/C34H29N5O5S/c35-20-23-10-14-27(15-11-23)37-33-39(21-28-8-5-19-43-28)32(41)30(45-33)25-12-16-26(17-13-25)36-31(40)29-9-4-18-38(29)34(42)44-22-24-6-2-1-3-7-24/h1-3,5-8,10-17,19,29-30H,4,9,18,21-22H2,(H,36,40)/b37-33-/t29-,30?/m0/s1
• InChIKey: LUQOKVWRECXXLP-JAKYKIIQSA-N
• XLogP: 6.40
• TPSA: 128.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.70
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
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 benzyl (2S)-2-[[4-[2-(4-cyanophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl (2S)-2-[[4-[2-(4-cyanophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 53318953) is benzyl (2S)-2-[[4-[2-(4-cyanophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-2-[[4-[2-(4-cyanophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl (2S)-2-[[4-[2-(4-cyanophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is N#Cc1ccc(/N=C2\SC(c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OCc4ccccc4)cc3)C(=O)N2Cc2ccco2)cc1.

What is the InChIKey of benzyl (2S)-2-[[4-[2-(4-cyanophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is LUQOKVWRECXXLP-JAKYKIIQSA-N. The full InChI is InChI=1S/C34H29N5O5S/c35-20-23-10-14-27(15-11-23)37-33-39(21-28-8-5-19-43-28)32(41)30(45-33)25-12-16-26(17-13-25)36-31(40)29-9-4-18-38(29)34(42)44-22-24-6-2-1-3-7-24/h1-3,5-8,10-17,19,29-30H,4,9,18,21-22H2,(H,36,40)/b37-33-/t29-,30?/m0/s1.

What are the key properties of benzyl (2S)-2-[[4-[2-(4-cyanophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

benzyl (2S)-2-[[4-[2-(4-cyanophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 619.70 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[4-[2-(4-cyanophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 53318953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).