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

C34H29F3N4O5S — CID 53317645

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

benzyl (2S)-2-[[4-[3-(furan-2-ylmethyl)-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 53317645) has the molecular formula C34H29F3N4O5S and a molecular weight of 662.69 g/mol. Its IUPAC name is benzyl (2S)-2-[[4-[3-(furan-2-ylmethyl)-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[4-[3-(furan-2-ylmethyl)-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 53317645
• Molecular Formula: C34H29F3N4O5S
• Molecular Weight: 662.69 g/mol
• Exact Mass: 662.18
• IUPAC Name: benzyl (2S)-2-[[4-[3-(furan-2-ylmethyl)-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: O=C(Nc1ccc(C2S/C(=N\c3ccc(C(F)(F)F)cc3)N(Cc3ccco3)C2=O)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C34H29F3N4O5S/c35-34(36,37)24-12-16-26(17-13-24)39-32-41(20-27-8-5-19-45-27)31(43)29(47-32)23-10-14-25(15-11-23)38-30(42)28-9-4-18-40(28)33(44)46-21-22-6-2-1-3-7-22/h1-3,5-8,10-17,19,28-29H,4,9,18,20-21H2,(H,38,42)/b39-32-/t28-,29?/m0/s1
• InChIKey: BKNDHGQSWJFQKC-ZBVGINEZSA-N
• XLogP: 7.54
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.69
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
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 (2S)-2-[[4-[3-(furan-2-ylmethyl)-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl (2S)-2-[[4-[3-(furan-2-ylmethyl)-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 53317645) is benzyl (2S)-2-[[4-[3-(furan-2-ylmethyl)-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for benzyl (2S)-2-[[4-[3-(furan-2-ylmethyl)-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1ccc(C2S/C(=N\c3ccc(C(F)(F)F)cc3)N(Cc3ccco3)C2=O)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1.

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

The InChIKey is BKNDHGQSWJFQKC-ZBVGINEZSA-N. The full InChI is InChI=1S/C34H29F3N4O5S/c35-34(36,37)24-12-16-26(17-13-24)39-32-41(20-27-8-5-19-45-27)31(43)29(47-32)23-10-14-25(15-11-23)38-30(42)28-9-4-18-40(28)33(44)46-21-22-6-2-1-3-7-22/h1-3,5-8,10-17,19,28-29H,4,9,18,20-21H2,(H,38,42)/b39-32-/t28-,29?/m0/s1.

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

benzyl (2S)-2-[[4-[3-(furan-2-ylmethyl)-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 662.69 g/mol, XLogP of 7.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[4-[3-(furan-2-ylmethyl)-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 53317645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).