(2S)-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one

C21H20F2N2O2S — CID 93187358

IUPAC(2S)-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCCC(=O)N1CCS[C@@]12C(=O)N(Cc1ccc(F)c(F)c1)c1ccc(C)cc12
InChIInChI=1S/C21H20F2N2O2S/c1-3-19(26)25-8-9-28-21(25)15-10-13(2)4-7-18(15)24(20(21)27)12-14-5-6-16(22)17(23)11-14/h4-7,10-11H,3,8-9,12H2,1-2H3/t21-/m0/s1
InChIKeyKAGCERDFRHXWNB-NRFANRHFSA-N
MW402.47 g/mol
LogP3.96
Rot. Bonds3

About (2S)-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one

(2S)-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one (PubChem CID 93187358) has the molecular formula C21H20F2N2O2S and a molecular weight of 402.47 g/mol. Its IUPAC name is (2S)-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(2S)-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
PubChem CID93187358
Molecular FormulaC21H20F2N2O2S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name(2S)-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCCC(=O)N1CCS[C@@]12C(=O)N(Cc1ccc(F)c(F)c1)c1ccc(C)cc12
InChIInChI=1S/C21H20F2N2O2S/c1-3-19(26)25-8-9-28-21(25)15-10-13(2)4-7-18(15)24(20(21)27)12-14-5-6-16(22)17(23)11-14/h4-7,10-11H,3,8-9,12H2,1-2H3/t21-/m0/s1
InChIKeyKAGCERDFRHXWNB-NRFANRHFSA-N
XLogP3.96
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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'-[(2-fluorophenyl)methyl]-5'-methyl-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186236
(2S)-N-cyclohexyl-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185750
(2S)-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-N-(3-methylphenyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185730
1'-[(3,4-difluorophenyl)methyl]-3-(3-methoxybenzoyl)-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017343
N-(3-chlorophenyl)-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016712
(2R)-3-(4-chlorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93180828
(2R)-1'-[(3-methylphenyl)methyl]-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186074
(2R)-5'-methyl-3-(3-methylbutanoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186282
1'-[(2,4-difluorophenyl)methyl]-5'-fluoro-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 42839230
1'-[(3,4-difluorophenyl)methyl]-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017275

Frequently Asked Questions

What is the IUPAC name of (2S)-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The IUPAC name of (2S)-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one (CID 93187358) is (2S)-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one.
What is the SMILES notation for (2S)-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The canonical SMILES for (2S)-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one is CCC(=O)N1CCS[C@@]12C(=O)N(Cc1ccc(F)c(F)c1)c1ccc(C)cc12.
What is the InChIKey of (2S)-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The InChIKey is KAGCERDFRHXWNB-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20F2N2O2S/c1-3-19(26)25-8-9-28-21(25)15-10-13(2)4-7-18(15)24(20(21)27)12-14-5-6-16(22)17(23)11-14/h4-7,10-11H,3,8-9,12H2,1-2H3/t21-/m0/s1.
What are the key properties of (2S)-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
(2S)-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one has a molecular weight of 402.47 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one is sourced from PubChem (CID 93187358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).