1'-benzyl-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one

C26H23FN2O2S — CID 46015298

IUPAC1'-benzyl-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCC1(C)CN(C(=O)c2ccc(F)cc2)C2(S1)C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C26H23FN2O2S/c1-25(2)17-29(23(30)19-12-14-20(27)15-13-19)26(32-25)21-10-6-7-11-22(21)28(24(26)31)16-18-8-4-3-5-9-18/h3-15H,16-17H2,1-2H3
InChIKeyZXCLSAAZIMUVLE-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.19
Rot. Bonds3

About 1'-benzyl-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one

1'-benzyl-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one (PubChem CID 46015298) has the molecular formula C26H23FN2O2S and a molecular weight of 446.55 g/mol. Its IUPAC name is 1'-benzyl-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-benzyl-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
PubChem CID46015298
Molecular FormulaC26H23FN2O2S
Molecular Weight446.55 g/mol
Exact Mass446.15
IUPAC Name1'-benzyl-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCC1(C)CN(C(=O)c2ccc(F)cc2)C2(S1)C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C26H23FN2O2S/c1-25(2)17-29(23(30)19-12-14-20(27)15-13-19)26(32-25)21-10-6-7-11-22(21)28(24(26)31)16-18-8-4-3-5-9-18/h3-15H,16-17H2,1-2H3
InChIKeyZXCLSAAZIMUVLE-UHFFFAOYSA-N
XLogP5.19
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1'-[(4-fluorophenyl)methyl]-5,5-dimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46015290
(2S)-1'-benzyl-5'-chloro-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93181772
3-(4-fluorobenzoyl)-5,5-dimethyl-1'-[(2-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46015312
(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-dimethyl-2'-oxo-N-phenylspiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93180305
(2R)-1'-[(4-fluorophenyl)methyl]-5,5,5'-trimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93181079
N-(4-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-5,5-dimethyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46015152
(2R)-1'-benzyl-5,5,5'-trimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93180538
3-(cyclobutanecarbonyl)-1'-[(4-fluorophenyl)methyl]-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46015286
(2R)-3-(cyclobutanecarbonyl)-1'-[(4-fluorophenyl)methyl]-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93180893
1'-benzyl-N-(3-fluorophenyl)-5,5-dimethyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46015159
1'-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46015144

Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The IUPAC name of 1'-benzyl-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one (CID 46015298) is 1'-benzyl-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-benzyl-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The canonical SMILES for 1'-benzyl-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one is CC1(C)CN(C(=O)c2ccc(F)cc2)C2(S1)C(=O)N(Cc1ccccc1)c1ccccc12.
What is the InChIKey of 1'-benzyl-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The InChIKey is ZXCLSAAZIMUVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O2S/c1-25(2)17-29(23(30)19-12-14-20(27)15-13-19)26(32-25)21-10-6-7-11-22(21)28(24(26)31)16-18-8-4-3-5-9-18/h3-15H,16-17H2,1-2H3.
What are the key properties of 1'-benzyl-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
1'-benzyl-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one has a molecular weight of 446.55 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one is sourced from PubChem (CID 46015298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).