(2R)-1'-[(2,6-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one

C26H22F2N2O2S — CID 93187300

IUPAC(2R)-1'-[(2,6-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCc1ccc(C(=O)N2CCS[C@]23C(=O)N(Cc2c(F)cccc2F)c2ccc(C)cc23)cc1
InChIInChI=1S/C26H22F2N2O2S/c1-16-6-9-18(10-7-16)24(31)30-12-13-33-26(30)20-14-17(2)8-11-23(20)29(25(26)32)15-19-21(27)4-3-5-22(19)28/h3-11,14H,12-13,15H2,1-2H3/t26-/m1/s1
InChIKeyUVVDVXUSWZVLCZ-AREMUKBSSA-N
MW464.54 g/mol
LogP5.17
Rot. Bonds3

About (2R)-1'-[(2,6-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one

(2R)-1'-[(2,6-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one (PubChem CID 93187300) has the molecular formula C26H22F2N2O2S and a molecular weight of 464.54 g/mol. Its IUPAC name is (2R)-1'-[(2,6-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(2R)-1'-[(2,6-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
PubChem CID93187300
Molecular FormulaC26H22F2N2O2S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name(2R)-1'-[(2,6-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCc1ccc(C(=O)N2CCS[C@]23C(=O)N(Cc2c(F)cccc2F)c2ccc(C)cc23)cc1
InChIInChI=1S/C26H22F2N2O2S/c1-16-6-9-18(10-7-16)24(31)30-12-13-33-26(30)20-14-17(2)8-11-23(20)29(25(26)32)15-19-21(27)4-3-5-22(19)28/h3-11,14H,12-13,15H2,1-2H3/t26-/m1/s1
InChIKeyUVVDVXUSWZVLCZ-AREMUKBSSA-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)-1'-[(2,6-difluorophenyl)methyl]-3-(4-fluorobenzoyl)-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187290
(2R)-1'-[(2,6-difluorophenyl)methyl]-3-(4-methoxybenzoyl)-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187296
(2R)-1'-[(2,6-difluorophenyl)methyl]-5'-methyl-3-(thiophene-2-carbonyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187294
(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
(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
(2S)-1'-[(2,6-difluorophenyl)methyl]-3-(2-methoxyacetyl)-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187313
5'-fluoro-3-(4-methylbenzoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46016944
(2R)-3-(cyclopentanecarbonyl)-1'-[(2,6-difluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187308
3-(cyclobutanecarbonyl)-1'-[(2,6-difluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 42839223
(2R)-3-(4-chlorobenzoyl)-1'-[(3,4-difluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187367

Frequently Asked Questions

What is the IUPAC name of (2R)-1'-[(2,6-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The IUPAC name of (2R)-1'-[(2,6-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one (CID 93187300) is (2R)-1'-[(2,6-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one.
What is the SMILES notation for (2R)-1'-[(2,6-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The canonical SMILES for (2R)-1'-[(2,6-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one is Cc1ccc(C(=O)N2CCS[C@]23C(=O)N(Cc2c(F)cccc2F)c2ccc(C)cc23)cc1.
What is the InChIKey of (2R)-1'-[(2,6-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The InChIKey is UVVDVXUSWZVLCZ-AREMUKBSSA-N. The full InChI is InChI=1S/C26H22F2N2O2S/c1-16-6-9-18(10-7-16)24(31)30-12-13-33-26(30)20-14-17(2)8-11-23(20)29(25(26)32)15-19-21(27)4-3-5-22(19)28/h3-11,14H,12-13,15H2,1-2H3/t26-/m1/s1.
What are the key properties of (2R)-1'-[(2,6-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
(2R)-1'-[(2,6-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 (2R)-1'-[(2,6-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one is sourced from PubChem (CID 93187300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).