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

C34H28F4N4O5S — CID 53322908

IUPACbenzyl (2S)-2-[[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc(C2S/C(=N\c3ccc(C(F)(F)F)c(F)c3)N(Cc3ccco3)C2=O)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C34H28F4N4O5S/c35-27-18-24(14-15-26(27)34(36,37)38)40-32-42(19-25-8-5-17-46-25)31(44)29(48-32)22-10-12-23(13-11-22)39-30(43)28-9-4-16-41(28)33(45)47-20-21-6-2-1-3-7-21/h1-3,5-8,10-15,17-18,28-29H,4,9,16,19-20H2,(H,39,43)/b40-32-/t28-,29?/m0/s1
InChIKeyMFEQRSOWIITHKN-MHCGUDFKSA-N
MW680.68 g/mol
LogP7.68
Rot. Bonds8

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

benzyl (2S)-2-[[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 53322908) has the molecular formula C34H28F4N4O5S and a molecular weight of 680.68 g/mol. Its IUPAC name is benzyl (2S)-2-[[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]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-fluoro-4-(trifluoromethyl)phenyl]imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID53322908
Molecular FormulaC34H28F4N4O5S
Molecular Weight680.68 g/mol
Exact Mass680.17
IUPAC Namebenzyl (2S)-2-[[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc(C2S/C(=N\c3ccc(C(F)(F)F)c(F)c3)N(Cc3ccco3)C2=O)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C34H28F4N4O5S/c35-27-18-24(14-15-26(27)34(36,37)38)40-32-42(19-25-8-5-17-46-25)31(44)29(48-32)22-10-12-23(13-11-22)39-30(43)28-9-4-16-41(28)33(45)47-20-21-6-2-1-3-7-21/h1-3,5-8,10-15,17-18,28-29H,4,9,16,19-20H2,(H,39,43)/b40-32-/t28-,29?/m0/s1
InChIKeyMFEQRSOWIITHKN-MHCGUDFKSA-N
XLogP7.68
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.68
LogP ≤ 57.68
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-fluoro-4-(trifluoromethyl)phenyl]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-fluoro-4-(trifluoromethyl)phenyl]imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 53322908) is benzyl (2S)-2-[[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]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-fluoro-4-(trifluoromethyl)phenyl]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-fluoro-4-(trifluoromethyl)phenyl]imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1ccc(C2S/C(=N\c3ccc(C(F)(F)F)c(F)c3)N(Cc3ccco3)C2=O)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is MFEQRSOWIITHKN-MHCGUDFKSA-N. The full InChI is InChI=1S/C34H28F4N4O5S/c35-27-18-24(14-15-26(27)34(36,37)38)40-32-42(19-25-8-5-17-46-25)31(44)29(48-32)22-10-12-23(13-11-22)39-30(43)28-9-4-16-41(28)33(45)47-20-21-6-2-1-3-7-21/h1-3,5-8,10-15,17-18,28-29H,4,9,16,19-20H2,(H,39,43)/b40-32-/t28-,29?/m0/s1.
What are the key properties of benzyl (2S)-2-[[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 680.68 g/mol, XLogP of 7.68, 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-fluoro-4-(trifluoromethyl)phenyl]imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 53322908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).