(2R)-1'-benzyl-3-(3-fluorobenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one

C27H25FN2O2S — CID 93180546

IUPAC(2R)-1'-benzyl-3-(3-fluorobenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCc1ccc2c(c1)[C@@]1(SC(C)(C)CN1C(=O)c1cccc(F)c1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C27H25FN2O2S/c1-18-12-13-23-22(14-18)27(25(32)29(23)16-19-8-5-4-6-9-19)30(17-26(2,3)33-27)24(31)20-10-7-11-21(28)15-20/h4-15H,16-17H2,1-3H3/t27-/m1/s1
InChIKeyIAHGGYKOMWVYST-HHHXNRCGSA-N
MW460.57 g/mol
LogP5.50
Rot. Bonds3

About (2R)-1'-benzyl-3-(3-fluorobenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one

(2R)-1'-benzyl-3-(3-fluorobenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one (PubChem CID 93180546) has the molecular formula C27H25FN2O2S and a molecular weight of 460.57 g/mol. Its IUPAC name is (2R)-1'-benzyl-3-(3-fluorobenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(2R)-1'-benzyl-3-(3-fluorobenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
PubChem CID93180546
Molecular FormulaC27H25FN2O2S
Molecular Weight460.57 g/mol
Exact Mass460.16
IUPAC Name(2R)-1'-benzyl-3-(3-fluorobenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCc1ccc2c(c1)[C@@]1(SC(C)(C)CN1C(=O)c1cccc(F)c1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C27H25FN2O2S/c1-18-12-13-23-22(14-18)27(25(32)29(23)16-19-8-5-4-6-9-19)30(17-26(2,3)33-27)24(31)20-10-7-11-21(28)15-20/h4-15H,16-17H2,1-3H3/t27-/m1/s1
InChIKeyIAHGGYKOMWVYST-HHHXNRCGSA-N
XLogP5.50
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.50
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'-benzyl-5,5,5'-trimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93180538
(2R)-1'-benzyl-3-(3-methoxybenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93180554
(2R)-1'-[(4-fluorophenyl)methyl]-5,5,5'-trimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93181079
(2S)-3-(2-fluorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93181091
(2S)-1'-benzyl-5'-chloro-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93181772
(2R)-3-benzoyl-1'-[(3-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186378
1'-[(2-chlorophenyl)methyl]-3-(3-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46015612
(2S)-1'-[(2-chlorophenyl)methyl]-3-(3-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93181752
1'-benzyl-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46015298
1'-[(4-fluorophenyl)methyl]-5,5-dimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46015290
(2S)-1'-[(4-fluorophenyl)methyl]-5,5,5'-trimethyl-3-(thiophene-2-carbonyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93181072

Frequently Asked Questions

What is the IUPAC name of (2R)-1'-benzyl-3-(3-fluorobenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The IUPAC name of (2R)-1'-benzyl-3-(3-fluorobenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one (CID 93180546) is (2R)-1'-benzyl-3-(3-fluorobenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one.
What is the SMILES notation for (2R)-1'-benzyl-3-(3-fluorobenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The canonical SMILES for (2R)-1'-benzyl-3-(3-fluorobenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one is Cc1ccc2c(c1)[C@@]1(SC(C)(C)CN1C(=O)c1cccc(F)c1)C(=O)N2Cc1ccccc1.
What is the InChIKey of (2R)-1'-benzyl-3-(3-fluorobenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The InChIKey is IAHGGYKOMWVYST-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H25FN2O2S/c1-18-12-13-23-22(14-18)27(25(32)29(23)16-19-8-5-4-6-9-19)30(17-26(2,3)33-27)24(31)20-10-7-11-21(28)15-20/h4-15H,16-17H2,1-3H3/t27-/m1/s1.
What are the key properties of (2R)-1'-benzyl-3-(3-fluorobenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
(2R)-1'-benzyl-3-(3-fluorobenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one has a molecular weight of 460.57 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1'-benzyl-3-(3-fluorobenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one is sourced from PubChem (CID 93180546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).