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

C21H21N3O3S — CID 67243209

IUPAC3-[2-[(1,1,3-trioxo-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/C21H21N3O3S/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/h3-10,13,15,23H,11-12H2,1-2H3
InChIKeyRSPSHMWKGLSXNJ-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.64
Rot. Bonds6

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

3-[2-[(1,1,3-trioxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile (PubChem CID 67243209) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 3-[2-[(1,1,3-trioxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[(1,1,3-trioxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile
PubChem CID67243209
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name3-[2-[(1,1,3-trioxo-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/C21H21N3O3S/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/h3-10,13,15,23H,11-12H2,1-2H3
InChIKeyRSPSHMWKGLSXNJ-UHFFFAOYSA-N
XLogP2.64
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1,1,3-trioxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile?
The IUPAC name of 3-[2-[(1,1,3-trioxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile (CID 67243209) is 3-[2-[(1,1,3-trioxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile.
What is the SMILES notation for 3-[2-[(1,1,3-trioxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile?
The canonical SMILES for 3-[2-[(1,1,3-trioxo-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-[(1,1,3-trioxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile?
The InChIKey is RSPSHMWKGLSXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/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/h3-10,13,15,23H,11-12H2,1-2H3.
What are the key properties of 3-[2-[(1,1,3-trioxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile?
3-[2-[(1,1,3-trioxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile has a molecular weight of 395.48 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1,1,3-trioxo-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile is sourced from PubChem (CID 67243209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).