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

C24H22ClN3O2S — CID 93187477

IUPAC3-[[(2S)-5'-chloro-3-(cyclopentanecarbonyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2C(=O)[C@@]3(SCCN3C(=O)C3CCCC3)c3cc(Cl)ccc32)c1
InChIInChI=1S/C24H22ClN3O2S/c25-19-8-9-21-20(13-19)24(28(10-11-31-24)22(29)18-6-1-2-7-18)23(30)27(21)15-17-5-3-4-16(12-17)14-26/h3-5,8-9,12-13,18H,1-2,6-7,10-11,15H2/t24-/m0/s1
InChIKeyDVRQZOYEQKESQJ-DEOSSOPVSA-N
MW451.98 g/mol
LogP4.68
Rot. Bonds3

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

3-[[(2S)-5'-chloro-3-(cyclopentanecarbonyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile (PubChem CID 93187477) has the molecular formula C24H22ClN3O2S and a molecular weight of 451.98 g/mol. Its IUPAC name is 3-[[(2S)-5'-chloro-3-(cyclopentanecarbonyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(2S)-5'-chloro-3-(cyclopentanecarbonyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
PubChem CID93187477
Molecular FormulaC24H22ClN3O2S
Molecular Weight451.98 g/mol
Exact Mass451.11
IUPAC Name3-[[(2S)-5'-chloro-3-(cyclopentanecarbonyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2C(=O)[C@@]3(SCCN3C(=O)C3CCCC3)c3cc(Cl)ccc32)c1
InChIInChI=1S/C24H22ClN3O2S/c25-19-8-9-21-20(13-19)24(28(10-11-31-24)22(29)18-6-1-2-7-18)23(30)27(21)15-17-5-3-4-16(12-17)14-26/h3-5,8-9,12-13,18H,1-2,6-7,10-11,15H2/t24-/m0/s1
InChIKeyDVRQZOYEQKESQJ-DEOSSOPVSA-N
XLogP4.68
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2R)-3-(cyclobutanecarbonyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187542
3-[[5'-chloro-3-(2-methylpropanoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 46017386
(2S)-5'-chloro-3-(cyclopropanecarbonyl)-1'-[(3-methoxyphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186786
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'-[(2-chlorophenyl)methyl]-3-(cyclopentanecarbonyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186769
5'-chloro-3-(cyclobutanecarbonyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017018
(2R)-3-(cyclopentanecarbonyl)-5'-fluoro-1'-[(3-fluorophenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186578
(2S)-5'-chloro-1'-[(2-chlorophenyl)methyl]-3-(cyclobutanecarbonyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186748
1'-benzyl-3-(cyclopentanecarbonyl)-5'-fluorospiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 42839193
3-[[(2R)-3-acetyl-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187538
3-[[(2S)-3-acetyl-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187427
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-[[(2S)-5'-chloro-3-(cyclopentanecarbonyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(2S)-5'-chloro-3-(cyclopentanecarbonyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile (CID 93187477) is 3-[[(2S)-5'-chloro-3-(cyclopentanecarbonyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(2S)-5'-chloro-3-(cyclopentanecarbonyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(2S)-5'-chloro-3-(cyclopentanecarbonyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile is N#Cc1cccc(CN2C(=O)[C@@]3(SCCN3C(=O)C3CCCC3)c3cc(Cl)ccc32)c1.
What is the InChIKey of 3-[[(2S)-5'-chloro-3-(cyclopentanecarbonyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile?
The InChIKey is DVRQZOYEQKESQJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H22ClN3O2S/c25-19-8-9-21-20(13-19)24(28(10-11-31-24)22(29)18-6-1-2-7-18)23(30)27(21)15-17-5-3-4-16(12-17)14-26/h3-5,8-9,12-13,18H,1-2,6-7,10-11,15H2/t24-/m0/s1.
What are the key properties of 3-[[(2S)-5'-chloro-3-(cyclopentanecarbonyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile?
3-[[(2S)-5'-chloro-3-(cyclopentanecarbonyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile has a molecular weight of 451.98 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-5'-chloro-3-(cyclopentanecarbonyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile is sourced from PubChem (CID 93187477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).