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

C26H23FN2O2S — CID 93186545

IUPAC(2S)-5'-fluoro-3-(4-methylbenzoyl)-1'-[(3-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCc1ccc(C(=O)N2CCS[C@@]23C(=O)N(Cc2cccc(C)c2)c2ccc(F)cc23)cc1
InChIInChI=1S/C26H23FN2O2S/c1-17-6-8-20(9-7-17)24(30)29-12-13-32-26(29)22-15-21(27)10-11-23(22)28(25(26)31)16-19-5-3-4-18(2)14-19/h3-11,14-15H,12-13,16H2,1-2H3/t26-/m0/s1
InChIKeyHXKMVOOJDKGZIP-SANMLTNESA-N
MW446.55 g/mol
LogP5.03
Rot. Bonds3

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

(2S)-5'-fluoro-3-(4-methylbenzoyl)-1'-[(3-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one (PubChem CID 93186545) has the molecular formula C26H23FN2O2S and a molecular weight of 446.55 g/mol. Its IUPAC name is (2S)-5'-fluoro-3-(4-methylbenzoyl)-1'-[(3-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(2S)-5'-fluoro-3-(4-methylbenzoyl)-1'-[(3-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
PubChem CID93186545
Molecular FormulaC26H23FN2O2S
Molecular Weight446.55 g/mol
Exact Mass446.15
IUPAC Name(2S)-5'-fluoro-3-(4-methylbenzoyl)-1'-[(3-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCc1ccc(C(=O)N2CCS[C@@]23C(=O)N(Cc2cccc(C)c2)c2ccc(F)cc23)cc1
InChIInChI=1S/C26H23FN2O2S/c1-17-6-8-20(9-7-17)24(30)29-12-13-32-26(29)22-15-21(27)10-11-23(22)28(25(26)31)16-19-5-3-4-18(2)14-19/h3-11,14-15H,12-13,16H2,1-2H3/t26-/m0/s1
InChIKeyHXKMVOOJDKGZIP-SANMLTNESA-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

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

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Related Compounds

5'-fluoro-3-(4-methylbenzoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46016944
(2R)-3-benzoyl-1'-[(3-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186378
1'-[(3-fluorophenyl)methyl]-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46016820
(2S)-1'-[(3-fluorophenyl)methyl]-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186144
5'-chloro-3-(3-fluorobenzoyl)-1'-[(3-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017038
(2S)-5'-methyl-3-(4-methylbenzoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186295
1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017335
(2R)-1'-[(2,6-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187300
(2R)-1'-[(2,6-difluorophenyl)methyl]-3-(4-fluorobenzoyl)-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187290
(2S)-3-(2-fluorobenzoyl)-5'-methyl-1'-[(3-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186339
(2R)-3-(4-chlorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93180828
(2R)-5'-fluoro-N-(3-methylphenyl)-1'-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185010

Frequently Asked Questions

What is the IUPAC name of (2S)-5'-fluoro-3-(4-methylbenzoyl)-1'-[(3-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The IUPAC name of (2S)-5'-fluoro-3-(4-methylbenzoyl)-1'-[(3-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one (CID 93186545) is (2S)-5'-fluoro-3-(4-methylbenzoyl)-1'-[(3-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one.
What is the SMILES notation for (2S)-5'-fluoro-3-(4-methylbenzoyl)-1'-[(3-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The canonical SMILES for (2S)-5'-fluoro-3-(4-methylbenzoyl)-1'-[(3-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one is Cc1ccc(C(=O)N2CCS[C@@]23C(=O)N(Cc2cccc(C)c2)c2ccc(F)cc23)cc1.
What is the InChIKey of (2S)-5'-fluoro-3-(4-methylbenzoyl)-1'-[(3-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The InChIKey is HXKMVOOJDKGZIP-SANMLTNESA-N. The full InChI is InChI=1S/C26H23FN2O2S/c1-17-6-8-20(9-7-17)24(30)29-12-13-32-26(29)22-15-21(27)10-11-23(22)28(25(26)31)16-19-5-3-4-18(2)14-19/h3-11,14-15H,12-13,16H2,1-2H3/t26-/m0/s1.
What are the key properties of (2S)-5'-fluoro-3-(4-methylbenzoyl)-1'-[(3-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
(2S)-5'-fluoro-3-(4-methylbenzoyl)-1'-[(3-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 (2S)-5'-fluoro-3-(4-methylbenzoyl)-1'-[(3-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one is sourced from PubChem (CID 93186545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).