(2R)-1'-benzyl-5,5,5'-trimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one

C28H28N2O2S — CID 93180538

IUPAC(2R)-1'-benzyl-5,5,5'-trimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCc1ccc(C(=O)N2CC(C)(C)S[C@]23C(=O)N(Cc2ccccc2)c2ccc(C)cc23)cc1
InChIInChI=1S/C28H28N2O2S/c1-19-10-13-22(14-11-19)25(31)30-18-27(3,4)33-28(30)23-16-20(2)12-15-24(23)29(26(28)32)17-21-8-6-5-7-9-21/h5-16H,17-18H2,1-4H3/t28-/m1/s1
InChIKeyFIHNEODRNVNDQI-MUUNZHRXSA-N
MW456.61 g/mol
LogP5.67
Rot. Bonds3

About (2R)-1'-benzyl-5,5,5'-trimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one

(2R)-1'-benzyl-5,5,5'-trimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one (PubChem CID 93180538) has the molecular formula C28H28N2O2S and a molecular weight of 456.61 g/mol. Its IUPAC name is (2R)-1'-benzyl-5,5,5'-trimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(2R)-1'-benzyl-5,5,5'-trimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
PubChem CID93180538
Molecular FormulaC28H28N2O2S
Molecular Weight456.61 g/mol
Exact Mass456.19
IUPAC Name(2R)-1'-benzyl-5,5,5'-trimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCc1ccc(C(=O)N2CC(C)(C)S[C@]23C(=O)N(Cc2ccccc2)c2ccc(C)cc23)cc1
InChIInChI=1S/C28H28N2O2S/c1-19-10-13-22(14-11-19)25(31)30-18-27(3,4)33-28(30)23-16-20(2)12-15-24(23)29(26(28)32)17-21-8-6-5-7-9-21/h5-16H,17-18H2,1-4H3/t28-/m1/s1
InChIKeyFIHNEODRNVNDQI-MUUNZHRXSA-N
XLogP5.67
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1'-benzyl-3-(3-chlorobenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46015206
(2R)-1'-[(4-fluorophenyl)methyl]-5,5,5'-trimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93181079
(2R)-1'-benzyl-3-(3-fluorobenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93180546
(2R)-1'-benzyl-3-(3-methoxybenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93180554
(2S)-1'-benzyl-5'-chloro-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93181772
1'-[(4-fluorophenyl)methyl]-5,5-dimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46015290
1'-benzyl-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46015298
(2S)-3-(2-fluorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93181091
(2S)-1'-[(4-fluorophenyl)methyl]-5,5,5'-trimethyl-3-(thiophene-2-carbonyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93181072
(2S)-5'-methyl-3-(4-methylbenzoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186295
(2S)-3-(cyclopropanecarbonyl)-1'-[(4-fluorophenyl)methyl]-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93181086
1'-benzyl-5,5-dimethyl-N-(3-methylphenyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46015157

Frequently Asked Questions

What is the IUPAC name of (2R)-1'-benzyl-5,5,5'-trimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The IUPAC name of (2R)-1'-benzyl-5,5,5'-trimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one (CID 93180538) is (2R)-1'-benzyl-5,5,5'-trimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one.
What is the SMILES notation for (2R)-1'-benzyl-5,5,5'-trimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The canonical SMILES for (2R)-1'-benzyl-5,5,5'-trimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one is Cc1ccc(C(=O)N2CC(C)(C)S[C@]23C(=O)N(Cc2ccccc2)c2ccc(C)cc23)cc1.
What is the InChIKey of (2R)-1'-benzyl-5,5,5'-trimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The InChIKey is FIHNEODRNVNDQI-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H28N2O2S/c1-19-10-13-22(14-11-19)25(31)30-18-27(3,4)33-28(30)23-16-20(2)12-15-24(23)29(26(28)32)17-21-8-6-5-7-9-21/h5-16H,17-18H2,1-4H3/t28-/m1/s1.
What are the key properties of (2R)-1'-benzyl-5,5,5'-trimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
(2R)-1'-benzyl-5,5,5'-trimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one has a molecular weight of 456.61 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1'-benzyl-5,5,5'-trimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one is sourced from PubChem (CID 93180538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).