(2R)-5'-chloro-1'-[(4-methylphenyl)methyl]-3-(2-methylpropanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one

C22H23ClN2O2S — CID 93186684

IUPAC(2R)-5'-chloro-1'-[(4-methylphenyl)methyl]-3-(2-methylpropanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCc1ccc(CN2C(=O)[C@]3(SCCN3C(=O)C(C)C)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C22H23ClN2O2S/c1-14(2)20(26)25-10-11-28-22(25)18-12-17(23)8-9-19(18)24(21(22)27)13-16-6-4-15(3)5-7-16/h4-9,12,14H,10-11,13H2,1-3H3/t22-/m1/s1
InChIKeyMMFNYLRMROPWAL-JOCHJYFZSA-N
MW414.96 g/mol
LogP4.58
Rot. Bonds3

About (2R)-5'-chloro-1'-[(4-methylphenyl)methyl]-3-(2-methylpropanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one

(2R)-5'-chloro-1'-[(4-methylphenyl)methyl]-3-(2-methylpropanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one (PubChem CID 93186684) has the molecular formula C22H23ClN2O2S and a molecular weight of 414.96 g/mol. Its IUPAC name is (2R)-5'-chloro-1'-[(4-methylphenyl)methyl]-3-(2-methylpropanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(2R)-5'-chloro-1'-[(4-methylphenyl)methyl]-3-(2-methylpropanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
PubChem CID93186684
Molecular FormulaC22H23ClN2O2S
Molecular Weight414.96 g/mol
Exact Mass414.12
IUPAC Name(2R)-5'-chloro-1'-[(4-methylphenyl)methyl]-3-(2-methylpropanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCc1ccc(CN2C(=O)[C@]3(SCCN3C(=O)C(C)C)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C22H23ClN2O2S/c1-14(2)20(26)25-10-11-28-22(25)18-12-17(23)8-9-19(18)24(21(22)27)13-16-6-4-15(3)5-7-16/h4-9,12,14H,10-11,13H2,1-3H3/t22-/m1/s1
InChIKeyMMFNYLRMROPWAL-JOCHJYFZSA-N
XLogP4.58
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1'-[(4-methylphenyl)methyl]-3-(2-methylpropanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 42839177
5'-chloro-3-(cyclobutanecarbonyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017018
3-[[5'-chloro-3-(2-methylpropanoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 46017386
(2R)-5'-methyl-3-(3-methylbutanoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186282
(2R)-1'-[(3,4-difluorophenyl)methyl]-5'-methoxy-3-(2-methylpropanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187506
(2R)-N-(4-chlorophenyl)-5'-methyl-1'-[(4-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93184836
(2S)-5'-methyl-3-(4-methylbenzoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186295
(2S)-3-(4-chlorobenzoyl)-5'-methoxy-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186929
(2R)-3-(4-chlorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93180828
5'-fluoro-3-(4-methylbenzoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46016944
(2R)-3-(4-chlorobenzoyl)-1'-[(3,4-difluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187367
1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017335

Frequently Asked Questions

What is the IUPAC name of (2R)-5'-chloro-1'-[(4-methylphenyl)methyl]-3-(2-methylpropanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The IUPAC name of (2R)-5'-chloro-1'-[(4-methylphenyl)methyl]-3-(2-methylpropanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one (CID 93186684) is (2R)-5'-chloro-1'-[(4-methylphenyl)methyl]-3-(2-methylpropanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one.
What is the SMILES notation for (2R)-5'-chloro-1'-[(4-methylphenyl)methyl]-3-(2-methylpropanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The canonical SMILES for (2R)-5'-chloro-1'-[(4-methylphenyl)methyl]-3-(2-methylpropanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one is Cc1ccc(CN2C(=O)[C@]3(SCCN3C(=O)C(C)C)c3cc(Cl)ccc32)cc1.
What is the InChIKey of (2R)-5'-chloro-1'-[(4-methylphenyl)methyl]-3-(2-methylpropanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The InChIKey is MMFNYLRMROPWAL-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H23ClN2O2S/c1-14(2)20(26)25-10-11-28-22(25)18-12-17(23)8-9-19(18)24(21(22)27)13-16-6-4-15(3)5-7-16/h4-9,12,14H,10-11,13H2,1-3H3/t22-/m1/s1.
What are the key properties of (2R)-5'-chloro-1'-[(4-methylphenyl)methyl]-3-(2-methylpropanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
(2R)-5'-chloro-1'-[(4-methylphenyl)methyl]-3-(2-methylpropanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one has a molecular weight of 414.96 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5'-chloro-1'-[(4-methylphenyl)methyl]-3-(2-methylpropanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one is sourced from PubChem (CID 93186684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).