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

C22H23N3O3S — CID 11682966

IUPAC4-[2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile
SMILESCC(C)(C)N1C(=O)C(NCCc2ccc(C#N)cc2)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C22H23N3O3S/c1-22(2,3)25-21(26)19(20(29(25,27)28)18-7-5-4-6-8-18)24-14-13-16-9-11-17(15-23)12-10-16/h4-12,24H,13-14H2,1-3H3
InChIKeyXPWDACDBSKHHBJ-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.03
Rot. Bonds5

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

4-[2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile (PubChem CID 11682966) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 4-[2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile
PubChem CID11682966
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name4-[2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile
SMILESCC(C)(C)N1C(=O)C(NCCc2ccc(C#N)cc2)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C22H23N3O3S/c1-22(2,3)25-21(26)19(20(29(25,27)28)18-7-5-4-6-8-18)24-14-13-16-9-11-17(15-23)12-10-16/h4-12,24H,13-14H2,1-3H3
InChIKeyXPWDACDBSKHHBJ-UHFFFAOYSA-N
XLogP3.03
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile?
The IUPAC name of 4-[2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile (CID 11682966) is 4-[2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile is CC(C)(C)N1C(=O)C(NCCc2ccc(C#N)cc2)=C(c2ccccc2)S1(=O)=O.
What is the InChIKey of 4-[2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile?
The InChIKey is XPWDACDBSKHHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-22(2,3)25-21(26)19(20(29(25,27)28)18-7-5-4-6-8-18)24-14-13-16-9-11-17(15-23)12-10-16/h4-12,24H,13-14H2,1-3H3.
What are the key properties of 4-[2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile?
4-[2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile has a molecular weight of 409.51 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl]benzonitrile is sourced from PubChem (CID 11682966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).