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

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

(2S)-N-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]-2-(3-phenylpropanoylamino)propanamide (PubChem CID 53324255) has the molecular formula C32H29FN4O4S and a molecular weight of 584.67 g/mol. Its IUPAC name is (2S)-N-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]-2-(3-phenylpropanoylamino)propanamide.

Molecular Properties

Compound Name	(2S)-N-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]-2-(3-phenylpropanoylamino)propanamide
PubChem CID	53324255
Molecular Formula	C32H29FN4O4S
Molecular Weight	584.67 g/mol
Exact Mass	584.19
IUPAC Name	(2S)-N-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]-2-(3-phenylpropanoylamino)propanamide
SMILES	C[C@H](NC(=O)CCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1
InChI	InChI=1S/C32H29FN4O4S/c1-21(34-28(38)17-12-22-7-3-2-4-8-22)30(39)35-25-15-13-23(14-16-25)29-31(40)37(20-27-11-6-18-41-27)32(42-29)36-26-10-5-9-24(33)19-26/h2-11,13-16,18-19,21,29H,12,17,20H2,1H3,(H,34,38)(H,35,39)/b36-32-/t21-,29?/m0/s1
InChIKey	YQFPSOWBOQRCKA-RTXCGVPGSA-N
XLogP	6.00
TPSA	104.01 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]-2-(3-phenylpropanoylamino)propanamide?

The IUPAC name of (2S)-N-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]-2-(3-phenylpropanoylamino)propanamide (CID 53324255) is (2S)-N-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]-2-(3-phenylpropanoylamino)propanamide.

What is the SMILES notation for (2S)-N-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]-2-(3-phenylpropanoylamino)propanamide?

The canonical SMILES for (2S)-N-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]-2-(3-phenylpropanoylamino)propanamide is C[C@H](NC(=O)CCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc(F)c3)N(Cc3ccco3)C2=O)cc1.

What is the InChIKey of (2S)-N-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]-2-(3-phenylpropanoylamino)propanamide?

The InChIKey is YQFPSOWBOQRCKA-RTXCGVPGSA-N. The full InChI is InChI=1S/C32H29FN4O4S/c1-21(34-28(38)17-12-22-7-3-2-4-8-22)30(39)35-25-15-13-23(14-16-25)29-31(40)37(20-27-11-6-18-41-27)32(42-29)36-26-10-5-9-24(33)19-26/h2-11,13-16,18-19,21,29H,12,17,20H2,1H3,(H,34,38)(H,35,39)/b36-32-/t21-,29?/m0/s1.

What are the key properties of (2S)-N-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]-2-(3-phenylpropanoylamino)propanamide?

(2S)-N-[4-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]-2-(3-phenylpropanoylamino)propanamide has a molecular weight of 584.67 g/mol, XLogP of 6.00, 10 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-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]phenyl]-2-(3-phenylpropanoylamino)propanamide is sourced from PubChem (CID 53324255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).