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

C33H29FN4O5S — CID 10393986

IUPACbenzyl (2S)-2-[[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C33H29FN4O5S/c34-24-9-4-10-26(19-24)36-32-38(20-27-11-6-18-42-27)31(40)29(44-32)23-13-15-25(16-14-23)35-30(39)28-12-5-17-37(28)33(41)43-21-22-7-2-1-3-8-22/h1-4,6-11,13-16,18-19,28-29H,5,12,17,20-21H2,(H,35,39)/b36-32-/t28-,29?/m0/s1
InChIKeyBNIVWZDEZCCTSI-GISUGXJNSA-N
MW612.68 g/mol
LogP6.66
Rot. Bonds8

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

benzyl (2S)-2-[[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 10393986) has the molecular formula C33H29FN4O5S and a molecular weight of 612.68 g/mol. Its IUPAC name is benzyl (2S)-2-[[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID10393986
Molecular FormulaC33H29FN4O5S
Molecular Weight612.68 g/mol
Exact Mass612.18
IUPAC Namebenzyl (2S)-2-[[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C33H29FN4O5S/c34-24-9-4-10-26(19-24)36-32-38(20-27-11-6-18-42-27)31(40)29(44-32)23-13-15-25(16-14-23)35-30(39)28-12-5-17-37(28)33(41)43-21-22-7-2-1-3-8-22/h1-4,6-11,13-16,18-19,28-29H,5,12,17,20-21H2,(H,35,39)/b36-32-/t28-,29?/m0/s1
InChIKeyBNIVWZDEZCCTSI-GISUGXJNSA-N
XLogP6.66
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.68
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[4-[2-(3-fluorophenyl)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-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 10393986) is benzyl (2S)-2-[[4-[2-(3-fluorophenyl)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-(3-fluorophenyl)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-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is BNIVWZDEZCCTSI-GISUGXJNSA-N. The full InChI is InChI=1S/C33H29FN4O5S/c34-24-9-4-10-26(19-24)36-32-38(20-27-11-6-18-42-27)31(40)29(44-32)23-13-15-25(16-14-23)35-30(39)28-12-5-17-37(28)33(41)43-21-22-7-2-1-3-8-22/h1-4,6-11,13-16,18-19,28-29H,5,12,17,20-21H2,(H,35,39)/b36-32-/t28-,29?/m0/s1.
What are the key properties of benzyl (2S)-2-[[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 612.68 g/mol, XLogP of 6.66, 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-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10393986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).