3-[2-[(1,1-dihydroxy-3-oxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile

C21H23N3O3S — CID 67243208

IUPAC3-[2-[(1,1-dihydroxy-3-oxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile
SMILESCC(C)N1C(=O)C(NCCc2cccc(C#N)c2)=C(c2ccccc2)S1(O)O
InChIInChI=1S/C21H23N3O3S/c1-15(2)24-21(25)19(20(28(24,26)27)18-9-4-3-5-10-18)23-12-11-16-7-6-8-17(13-16)14-22/h3-10,13,15,23,26-27H,11-12H2,1-2H3
InChIKeyRCHCZFQESXINDI-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.98
Rot. Bonds6

About 3-[2-[(1,1-dihydroxy-3-oxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile

3-[2-[(1,1-dihydroxy-3-oxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile (PubChem CID 67243208) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-[2-[(1,1-dihydroxy-3-oxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[(1,1-dihydroxy-3-oxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile
PubChem CID67243208
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name3-[2-[(1,1-dihydroxy-3-oxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile
SMILESCC(C)N1C(=O)C(NCCc2cccc(C#N)c2)=C(c2ccccc2)S1(O)O
InChIInChI=1S/C21H23N3O3S/c1-15(2)24-21(25)19(20(28(24,26)27)18-9-4-3-5-10-18)23-12-11-16-7-6-8-17(13-16)14-22/h3-10,13,15,23,26-27H,11-12H2,1-2H3
InChIKeyRCHCZFQESXINDI-UHFFFAOYSA-N
XLogP3.98
TPSA96.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[2-[(1,1-dihydroxy-3-oxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]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 3-[2-[(1,1-dihydroxy-3-oxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile?
The IUPAC name of 3-[2-[(1,1-dihydroxy-3-oxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile (CID 67243208) is 3-[2-[(1,1-dihydroxy-3-oxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile.
What is the SMILES notation for 3-[2-[(1,1-dihydroxy-3-oxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile?
The canonical SMILES for 3-[2-[(1,1-dihydroxy-3-oxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile is CC(C)N1C(=O)C(NCCc2cccc(C#N)c2)=C(c2ccccc2)S1(O)O.
What is the InChIKey of 3-[2-[(1,1-dihydroxy-3-oxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile?
The InChIKey is RCHCZFQESXINDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-15(2)24-21(25)19(20(28(24,26)27)18-9-4-3-5-10-18)23-12-11-16-7-6-8-17(13-16)14-22/h3-10,13,15,23,26-27H,11-12H2,1-2H3.
What are the key properties of 3-[2-[(1,1-dihydroxy-3-oxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile?
3-[2-[(1,1-dihydroxy-3-oxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile has a molecular weight of 397.50 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1,1-dihydroxy-3-oxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile is sourced from PubChem (CID 67243208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).