(2S)-3-(2-fluorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one

C27H24F2N2O2S — CID 93181091

IUPAC(2S)-3-(2-fluorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCc1ccc2c(c1)[C@]1(SC(C)(C)CN1C(=O)c1ccccc1F)C(=O)N2Cc1ccc(F)cc1
InChIInChI=1S/C27H24F2N2O2S/c1-17-8-13-23-21(14-17)27(25(33)30(23)15-18-9-11-19(28)12-10-18)31(16-26(2,3)34-27)24(32)20-6-4-5-7-22(20)29/h4-14H,15-16H2,1-3H3/t27-/m0/s1
InChIKeyHNWNDUAHWBSLTE-MHZLTWQESA-N
MW478.56 g/mol
LogP5.64
Rot. Bonds3

About (2S)-3-(2-fluorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one

(2S)-3-(2-fluorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one (PubChem CID 93181091) has the molecular formula C27H24F2N2O2S and a molecular weight of 478.56 g/mol. Its IUPAC name is (2S)-3-(2-fluorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(2S)-3-(2-fluorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
PubChem CID93181091
Molecular FormulaC27H24F2N2O2S
Molecular Weight478.56 g/mol
Exact Mass478.15
IUPAC Name(2S)-3-(2-fluorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCc1ccc2c(c1)[C@]1(SC(C)(C)CN1C(=O)c1ccccc1F)C(=O)N2Cc1ccc(F)cc1
InChIInChI=1S/C27H24F2N2O2S/c1-17-8-13-23-21(14-17)27(25(33)30(23)15-18-9-11-19(28)12-10-18)31(16-26(2,3)34-27)24(32)20-6-4-5-7-22(20)29/h4-14H,15-16H2,1-3H3/t27-/m0/s1
InChIKeyHNWNDUAHWBSLTE-MHZLTWQESA-N
XLogP5.64
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(2-fluorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93180917
(2R)-1'-[(4-fluorophenyl)methyl]-5,5,5'-trimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93181079
(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)-3-(cyclopropanecarbonyl)-1'-[(4-fluorophenyl)methyl]-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93181086
(2R)-1'-benzyl-3-(3-fluorobenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93180546
(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
(2R)-1'-benzyl-5,5,5'-trimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93180538
(2S)-3-(2-fluorobenzoyl)-5'-methyl-1'-[(3-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186339
1'-benzyl-3-(3-chlorobenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46015206
1'-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46015144
1'-benzyl-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46015298

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-fluorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The IUPAC name of (2S)-3-(2-fluorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one (CID 93181091) is (2S)-3-(2-fluorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one.
What is the SMILES notation for (2S)-3-(2-fluorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The canonical SMILES for (2S)-3-(2-fluorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one is Cc1ccc2c(c1)[C@]1(SC(C)(C)CN1C(=O)c1ccccc1F)C(=O)N2Cc1ccc(F)cc1.
What is the InChIKey of (2S)-3-(2-fluorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The InChIKey is HNWNDUAHWBSLTE-MHZLTWQESA-N. The full InChI is InChI=1S/C27H24F2N2O2S/c1-17-8-13-23-21(14-17)27(25(33)30(23)15-18-9-11-19(28)12-10-18)31(16-26(2,3)34-27)24(32)20-6-4-5-7-22(20)29/h4-14H,15-16H2,1-3H3/t27-/m0/s1.
What are the key properties of (2S)-3-(2-fluorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
(2S)-3-(2-fluorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one has a molecular weight of 478.56 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-fluorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one is sourced from PubChem (CID 93181091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).