4-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzonitrile

C19H19N3OS — CID 23645388

IUPAC4-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(C[C@H](N)C(=O)N3CCSC3)cc2)cc1
InChIInChI=1S/C19H19N3OS/c20-12-15-3-7-17(8-4-15)16-5-1-14(2-6-16)11-18(21)19(23)22-9-10-24-13-22/h1-8,18H,9-11,13,21H2/t18-/m0/s1
InChIKeyOVQFBUYXHKYQAK-SFHVURJKSA-N
MW337.45 g/mol
LogP2.63
Rot. Bonds4

About 4-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzonitrile

4-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzonitrile (PubChem CID 23645388) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 4-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzonitrile
PubChem CID23645388
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name4-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(C[C@H](N)C(=O)N3CCSC3)cc2)cc1
InChIInChI=1S/C19H19N3OS/c20-12-15-3-7-17(8-4-15)16-5-1-14(2-6-16)11-18(21)19(23)22-9-10-24-13-22/h1-8,18H,9-11,13,21H2/t18-/m0/s1
InChIKeyOVQFBUYXHKYQAK-SFHVURJKSA-N
XLogP2.63
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzonitrile 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 4-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzonitrile (CID 23645388) is 4-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(C[C@H](N)C(=O)N3CCSC3)cc2)cc1.
What is the InChIKey of 4-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzonitrile?
The InChIKey is OVQFBUYXHKYQAK-SFHVURJKSA-N. The full InChI is InChI=1S/C19H19N3OS/c20-12-15-3-7-17(8-4-15)16-5-1-14(2-6-16)11-18(21)19(23)22-9-10-24-13-22/h1-8,18H,9-11,13,21H2/t18-/m0/s1.
What are the key properties of 4-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzonitrile?
4-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzonitrile has a molecular weight of 337.45 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzonitrile is sourced from PubChem (CID 23645388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).