(2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide

C34H30FN5O3S — CID 58806372

IUPAC(2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccccn3)C2=O)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C34H30FN5O3S/c35-25-10-6-12-27(21-25)38-34-40(22-28-11-4-5-18-36-28)33(43)31(44-34)24-14-16-26(17-15-24)37-32(42)29-13-7-19-39(29)30(41)20-23-8-2-1-3-9-23/h1-6,8-12,14-18,21,29,31H,7,13,19-20,22H2,(H,37,42)/b38-34-/t29-,31?/m0/s1
InChIKeyKZFLXULMZABPTD-KVDXVCNPSA-N
MW607.71 g/mol
LogP5.90
Rot. Bonds8

About (2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide

(2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (PubChem CID 58806372) has the molecular formula C34H30FN5O3S and a molecular weight of 607.71 g/mol. Its IUPAC name is (2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
PubChem CID58806372
Molecular FormulaC34H30FN5O3S
Molecular Weight607.71 g/mol
Exact Mass607.21
IUPAC Name(2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccccn3)C2=O)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C34H30FN5O3S/c35-25-10-6-12-27(21-25)38-34-40(22-28-11-4-5-18-36-28)33(43)31(44-34)24-14-16-26(17-15-24)37-32(42)29-13-7-19-39(29)30(41)20-23-8-2-1-3-9-23/h1-6,8-12,14-18,21,29,31H,7,13,19-20,22H2,(H,37,42)/b38-34-/t29-,31?/m0/s1
InChIKeyKZFLXULMZABPTD-KVDXVCNPSA-N
XLogP5.90
TPSA94.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.71
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (CID 58806372) is (2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is O=C(Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccccn3)C2=O)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1.
What is the InChIKey of (2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is KZFLXULMZABPTD-KVDXVCNPSA-N. The full InChI is InChI=1S/C34H30FN5O3S/c35-25-10-6-12-27(21-25)38-34-40(22-28-11-4-5-18-36-28)33(43)31(44-34)24-14-16-26(17-15-24)37-32(42)29-13-7-19-39(29)30(41)20-23-8-2-1-3-9-23/h1-6,8-12,14-18,21,29,31H,7,13,19-20,22H2,(H,37,42)/b38-34-/t29-,31?/m0/s1.
What are the key properties of (2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
(2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 607.71 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58806372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).