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

C26H22F2N2O2S — CID 46017335

IUPAC1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCc1ccc(C(=O)N2CCSC23C(=O)N(Cc2ccc(F)c(F)c2)c2ccc(C)cc23)cc1
InChIInChI=1S/C26H22F2N2O2S/c1-16-3-7-19(8-4-16)24(31)30-11-12-33-26(30)20-13-17(2)5-10-23(20)29(25(26)32)15-18-6-9-21(27)22(28)14-18/h3-10,13-14H,11-12,15H2,1-2H3
InChIKeyDLHBKTZEYZKENG-UHFFFAOYSA-N
MW464.54 g/mol
LogP5.17
Rot. Bonds3

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

1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one (PubChem CID 46017335) has the molecular formula C26H22F2N2O2S and a molecular weight of 464.54 g/mol. Its IUPAC name is 1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
PubChem CID46017335
Molecular FormulaC26H22F2N2O2S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCc1ccc(C(=O)N2CCSC23C(=O)N(Cc2ccc(F)c(F)c2)c2ccc(C)cc23)cc1
InChIInChI=1S/C26H22F2N2O2S/c1-16-3-7-19(8-4-16)24(31)30-11-12-33-26(30)20-13-17(2)5-10-23(20)29(25(26)32)15-18-6-9-21(27)22(28)14-18/h3-10,13-14H,11-12,15H2,1-2H3
InChIKeyDLHBKTZEYZKENG-UHFFFAOYSA-N
XLogP5.17
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(4-chlorobenzoyl)-1'-[(3,4-difluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187367
(2S)-5'-methyl-3-(4-methylbenzoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186295
(2R)-3-(4-chlorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93180828
5'-fluoro-3-(4-methylbenzoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46016944
1'-[(3,4-difluorophenyl)methyl]-3-(3-methoxybenzoyl)-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017343
(2S)-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187358
(2R)-1'-[(2,6-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187300
(2S)-5'-fluoro-3-(4-methylbenzoyl)-1'-[(3-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186545
1'-[(3,4-difluorophenyl)methyl]-3-(4-fluorobenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017271
(2R)-1'-[(2,6-difluorophenyl)methyl]-3-(4-fluorobenzoyl)-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187290
3-(4-chlorobenzoyl)-1'-[(3,4-difluorophenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017282
(2R)-3-benzoyl-1'-[(3-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186378

Frequently Asked Questions

What is the IUPAC name of 1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The IUPAC name of 1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one (CID 46017335) is 1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The canonical SMILES for 1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one is Cc1ccc(C(=O)N2CCSC23C(=O)N(Cc2ccc(F)c(F)c2)c2ccc(C)cc23)cc1.
What is the InChIKey of 1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The InChIKey is DLHBKTZEYZKENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O2S/c1-16-3-7-19(8-4-16)24(31)30-11-12-33-26(30)20-13-17(2)5-10-23(20)29(25(26)32)15-18-6-9-21(27)22(28)14-18/h3-10,13-14H,11-12,15H2,1-2H3.
What are the key properties of 1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one has a molecular weight of 464.54 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one is sourced from PubChem (CID 46017335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).