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

C32H28FN5O3S — CID 58806436

IUPAC(2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]-2-[(2-phenylacetyl)amino]propanamide
SMILESC[C@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccccn3)C2=O)cc1
InChIInChI=1S/C32H28FN5O3S/c1-21(35-28(39)18-22-8-3-2-4-9-22)30(40)36-25-15-13-23(14-16-25)29-31(41)38(20-27-11-5-6-17-34-27)32(42-29)37-26-12-7-10-24(33)19-26/h2-17,19,21,29H,18,20H2,1H3,(H,35,39)(H,36,40)/b37-32-/t21-,29?/m0/s1
InChIKeyBCLXPWFZVVWFHY-VXZHIXMLSA-N
MW581.67 g/mol
LogP5.41
Rot. Bonds9

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

(2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]-2-[(2-phenylacetyl)amino]propanamide (PubChem CID 58806436) has the molecular formula C32H28FN5O3S and a molecular weight of 581.67 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]-2-[(2-phenylacetyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]-2-[(2-phenylacetyl)amino]propanamide
PubChem CID58806436
Molecular FormulaC32H28FN5O3S
Molecular Weight581.67 g/mol
Exact Mass581.19
IUPAC Name(2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]-2-[(2-phenylacetyl)amino]propanamide
SMILESC[C@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccccn3)C2=O)cc1
InChIInChI=1S/C32H28FN5O3S/c1-21(35-28(39)18-22-8-3-2-4-9-22)30(40)36-25-15-13-23(14-16-25)29-31(41)38(20-27-11-5-6-17-34-27)32(42-29)37-26-12-7-10-24(33)19-26/h2-17,19,21,29H,18,20H2,1H3,(H,35,39)(H,36,40)/b37-32-/t21-,29?/m0/s1
InChIKeyBCLXPWFZVVWFHY-VXZHIXMLSA-N
XLogP5.41
TPSA103.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.67
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]-2-[(2-phenylacetyl)amino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-2-[(2-phenylacetyl)amino]propanamide?
The IUPAC name of (2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]-2-[(2-phenylacetyl)amino]propanamide (CID 58806436) is (2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]-2-[(2-phenylacetyl)amino]propanamide.
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]-2-[(2-phenylacetyl)amino]propanamide?
The canonical SMILES for (2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]-2-[(2-phenylacetyl)amino]propanamide is C[C@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccccn3)C2=O)cc1.
What is the InChIKey of (2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]-2-[(2-phenylacetyl)amino]propanamide?
The InChIKey is BCLXPWFZVVWFHY-VXZHIXMLSA-N. The full InChI is InChI=1S/C32H28FN5O3S/c1-21(35-28(39)18-22-8-3-2-4-9-22)30(40)36-25-15-13-23(14-16-25)29-31(41)38(20-27-11-5-6-17-34-27)32(42-29)37-26-12-7-10-24(33)19-26/h2-17,19,21,29H,18,20H2,1H3,(H,35,39)(H,36,40)/b37-32-/t21-,29?/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]-2-[(2-phenylacetyl)amino]propanamide?
(2S)-N-[4-[2-(3-fluorophenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]-2-[(2-phenylacetyl)amino]propanamide has a molecular weight of 581.67 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 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]-2-[(2-phenylacetyl)amino]propanamide is sourced from PubChem (CID 58806436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).