3-[[5'-chloro-3-(2-methylpropanoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile

C22H20ClN3O2S — CID 46017386

IUPAC3-[[5'-chloro-3-(2-methylpropanoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
SMILESCC(C)C(=O)N1CCSC12C(=O)N(Cc1cccc(C#N)c1)c1ccc(Cl)cc12
InChIInChI=1S/C22H20ClN3O2S/c1-14(2)20(27)26-8-9-29-22(26)18-11-17(23)6-7-19(18)25(21(22)28)13-16-5-3-4-15(10-16)12-24/h3-7,10-11,14H,8-9,13H2,1-2H3
InChIKeyMIQXPTMEKLJXKR-UHFFFAOYSA-N
MW425.94 g/mol
LogP4.14
Rot. Bonds3

About 3-[[5'-chloro-3-(2-methylpropanoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile

3-[[5'-chloro-3-(2-methylpropanoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile (PubChem CID 46017386) has the molecular formula C22H20ClN3O2S and a molecular weight of 425.94 g/mol. Its IUPAC name is 3-[[5'-chloro-3-(2-methylpropanoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[5'-chloro-3-(2-methylpropanoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
PubChem CID46017386
Molecular FormulaC22H20ClN3O2S
Molecular Weight425.94 g/mol
Exact Mass425.10
IUPAC Name3-[[5'-chloro-3-(2-methylpropanoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
SMILESCC(C)C(=O)N1CCSC12C(=O)N(Cc1cccc(C#N)c1)c1ccc(Cl)cc12
InChIInChI=1S/C22H20ClN3O2S/c1-14(2)20(27)26-8-9-29-22(26)18-11-17(23)6-7-19(18)25(21(22)28)13-16-5-3-4-15(10-16)12-24/h3-7,10-11,14H,8-9,13H2,1-2H3
InChIKeyMIQXPTMEKLJXKR-UHFFFAOYSA-N
XLogP4.14
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2S)-5'-chloro-3-(cyclopentanecarbonyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187477
3-[[5'-chloro-2'-oxo-3-(thiophene-2-carbonyl)spiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 46017388
(2R)-5'-chloro-1'-[(4-methylphenyl)methyl]-3-(2-methylpropanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186684
3-[[(2S)-3-acetyl-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187427
3-[[(2R)-3-acetyl-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187538
3-[[(2R)-3-(2-fluorobenzoyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187560
3-[[(2R)-5'-methoxy-3-(3-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187574
3-[[(2R)-3-(2-methoxyacetyl)-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187409
3-[[(2S)-5'-methoxy-3-(3-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187575
3-[[(2R)-3-(cyclobutanecarbonyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187542
(2S)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-3-(2-methylpropanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186997
(2R)-1'-[(3,4-difluorophenyl)methyl]-5'-methoxy-3-(2-methylpropanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187506

Frequently Asked Questions

What is the IUPAC name of 3-[[5'-chloro-3-(2-methylpropanoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile?
The IUPAC name of 3-[[5'-chloro-3-(2-methylpropanoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile (CID 46017386) is 3-[[5'-chloro-3-(2-methylpropanoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[5'-chloro-3-(2-methylpropanoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[5'-chloro-3-(2-methylpropanoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile is CC(C)C(=O)N1CCSC12C(=O)N(Cc1cccc(C#N)c1)c1ccc(Cl)cc12.
What is the InChIKey of 3-[[5'-chloro-3-(2-methylpropanoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile?
The InChIKey is MIQXPTMEKLJXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2S/c1-14(2)20(27)26-8-9-29-22(26)18-11-17(23)6-7-19(18)25(21(22)28)13-16-5-3-4-15(10-16)12-24/h3-7,10-11,14H,8-9,13H2,1-2H3.
What are the key properties of 3-[[5'-chloro-3-(2-methylpropanoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile?
3-[[5'-chloro-3-(2-methylpropanoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile has a molecular weight of 425.94 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5'-chloro-3-(2-methylpropanoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile is sourced from PubChem (CID 46017386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).