5'-fluoro-3-(4-methylbenzoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one

C26H23FN2O2S — CID 46016944

IUPAC5'-fluoro-3-(4-methylbenzoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCc1ccc(CN2C(=O)C3(SCCN3C(=O)c3ccc(C)cc3)c3cc(F)ccc32)cc1
InChIInChI=1S/C26H23FN2O2S/c1-17-3-7-19(8-4-17)16-28-23-12-11-21(27)15-22(23)26(25(28)31)29(13-14-32-26)24(30)20-9-5-18(2)6-10-20/h3-12,15H,13-14,16H2,1-2H3
InChIKeyZVBYQBCDUAOZPM-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.03
Rot. Bonds3

About 5'-fluoro-3-(4-methylbenzoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one

5'-fluoro-3-(4-methylbenzoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one (PubChem CID 46016944) has the molecular formula C26H23FN2O2S and a molecular weight of 446.55 g/mol. Its IUPAC name is 5'-fluoro-3-(4-methylbenzoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-fluoro-3-(4-methylbenzoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
PubChem CID46016944
Molecular FormulaC26H23FN2O2S
Molecular Weight446.55 g/mol
Exact Mass446.15
IUPAC Name5'-fluoro-3-(4-methylbenzoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCc1ccc(CN2C(=O)C3(SCCN3C(=O)c3ccc(C)cc3)c3cc(F)ccc32)cc1
InChIInChI=1S/C26H23FN2O2S/c1-17-3-7-19(8-4-17)16-28-23-12-11-21(27)15-22(23)26(25(28)31)29(13-14-32-26)24(30)20-9-5-18(2)6-10-20/h3-12,15H,13-14,16H2,1-2H3
InChIKeyZVBYQBCDUAOZPM-UHFFFAOYSA-N
XLogP5.03
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 ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-5'-methyl-3-(4-methylbenzoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186295
(2S)-5'-fluoro-3-(4-methylbenzoyl)-1'-[(3-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186545
(2R)-3-(4-chlorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93180828
3-(4-fluorobenzoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46016784
1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017335
(2R)-3-(4-chlorobenzoyl)-1'-[(3,4-difluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187367
(2S)-1'-[(3-fluorophenyl)methyl]-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186144
1'-[(3-fluorophenyl)methyl]-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46016820
(2R)-3-benzoyl-1'-[(3-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186378
(2S)-3-(4-chlorobenzoyl)-5'-methoxy-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186929
(2S)-3-(cyclobutanecarbonyl)-5'-fluoro-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186515
(2R)-1'-[(2,6-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187300

Frequently Asked Questions

What is the IUPAC name of 5'-fluoro-3-(4-methylbenzoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The IUPAC name of 5'-fluoro-3-(4-methylbenzoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one (CID 46016944) is 5'-fluoro-3-(4-methylbenzoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one.
What is the SMILES notation for 5'-fluoro-3-(4-methylbenzoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The canonical SMILES for 5'-fluoro-3-(4-methylbenzoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one is Cc1ccc(CN2C(=O)C3(SCCN3C(=O)c3ccc(C)cc3)c3cc(F)ccc32)cc1.
What is the InChIKey of 5'-fluoro-3-(4-methylbenzoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The InChIKey is ZVBYQBCDUAOZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O2S/c1-17-3-7-19(8-4-17)16-28-23-12-11-21(27)15-22(23)26(25(28)31)29(13-14-32-26)24(30)20-9-5-18(2)6-10-20/h3-12,15H,13-14,16H2,1-2H3.
What are the key properties of 5'-fluoro-3-(4-methylbenzoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
5'-fluoro-3-(4-methylbenzoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one has a molecular weight of 446.55 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-fluoro-3-(4-methylbenzoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one is sourced from PubChem (CID 46016944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).