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

C22H21N3O3S — CID 93187409

IUPAC3-[[(2R)-3-(2-methoxyacetyl)-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
SMILESCOCC(=O)N1CCS[C@]12C(=O)N(Cc1cccc(C#N)c1)c1ccc(C)cc12
InChIInChI=1S/C22H21N3O3S/c1-15-6-7-19-18(10-15)22(25(8-9-29-22)20(26)14-28-2)21(27)24(19)13-17-5-3-4-16(11-17)12-23/h3-7,10-11H,8-9,13-14H2,1-2H3/t22-/m1/s1
InChIKeyYMXJDRXKBRSCBB-JOCHJYFZSA-N
MW407.50 g/mol
LogP2.79
Rot. Bonds4

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

3-[[(2R)-3-(2-methoxyacetyl)-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile (PubChem CID 93187409) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 3-[[(2R)-3-(2-methoxyacetyl)-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(2R)-3-(2-methoxyacetyl)-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
PubChem CID93187409
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name3-[[(2R)-3-(2-methoxyacetyl)-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
SMILESCOCC(=O)N1CCS[C@]12C(=O)N(Cc1cccc(C#N)c1)c1ccc(C)cc12
InChIInChI=1S/C22H21N3O3S/c1-15-6-7-19-18(10-15)22(25(8-9-29-22)20(26)14-28-2)21(27)24(19)13-17-5-3-4-16(11-17)12-23/h3-7,10-11H,8-9,13-14H2,1-2H3/t22-/m1/s1
InChIKeyYMXJDRXKBRSCBB-JOCHJYFZSA-N
XLogP2.79
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methoxyacetyl)-5'-methyl-1'-[(3-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46016876
3-[[(2R)-3-acetyl-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187538
(2S)-1'-[(2,6-difluorophenyl)methyl]-3-(2-methoxyacetyl)-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187313
(2S)-1'-[(3-cyanophenyl)methyl]-5'-methoxy-N-(4-methylphenyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185947
3-[[(2S)-3-acetyl-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187427
3-[[(2R)-5'-methoxy-3-(3-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187574
3-[[(2S)-5'-methoxy-3-(3-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187575
3-[[5'-methoxy-3-(2-methylbenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 46017439
3-[[(2R)-3-(cyclobutanecarbonyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187542
1'-[(3-fluorophenyl)methyl]-3-(2-methoxyacetyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46016823
3-[[5'-chloro-3-(2-methylpropanoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 46017386
3-[[(2R)-3-(2-fluorobenzoyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187560

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-3-(2-methoxyacetyl)-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(2R)-3-(2-methoxyacetyl)-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile (CID 93187409) is 3-[[(2R)-3-(2-methoxyacetyl)-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(2R)-3-(2-methoxyacetyl)-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(2R)-3-(2-methoxyacetyl)-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile is COCC(=O)N1CCS[C@]12C(=O)N(Cc1cccc(C#N)c1)c1ccc(C)cc12.
What is the InChIKey of 3-[[(2R)-3-(2-methoxyacetyl)-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile?
The InChIKey is YMXJDRXKBRSCBB-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-15-6-7-19-18(10-15)22(25(8-9-29-22)20(26)14-28-2)21(27)24(19)13-17-5-3-4-16(11-17)12-23/h3-7,10-11H,8-9,13-14H2,1-2H3/t22-/m1/s1.
What are the key properties of 3-[[(2R)-3-(2-methoxyacetyl)-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile?
3-[[(2R)-3-(2-methoxyacetyl)-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile has a molecular weight of 407.50 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-3-(2-methoxyacetyl)-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile is sourced from PubChem (CID 93187409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).