(2S)-1'-benzyl-5'-chloro-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one

C26H22ClFN2O2S — CID 93181772

IUPAC(2S)-1'-benzyl-5'-chloro-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCC1(C)CN(C(=O)c2ccc(F)cc2)[C@@]2(S1)C(=O)N(Cc1ccccc1)c1ccc(Cl)cc12
InChIInChI=1S/C26H22ClFN2O2S/c1-25(2)16-30(23(31)18-8-11-20(28)12-9-18)26(33-25)21-14-19(27)10-13-22(21)29(24(26)32)15-17-6-4-3-5-7-17/h3-14H,15-16H2,1-2H3/t26-/m0/s1
InChIKeyVJSMFZSMQMDXJV-SANMLTNESA-N
MW480.99 g/mol
LogP5.85
Rot. Bonds3

About (2S)-1'-benzyl-5'-chloro-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one

(2S)-1'-benzyl-5'-chloro-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one (PubChem CID 93181772) has the molecular formula C26H22ClFN2O2S and a molecular weight of 480.99 g/mol. Its IUPAC name is (2S)-1'-benzyl-5'-chloro-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(2S)-1'-benzyl-5'-chloro-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
PubChem CID93181772
Molecular FormulaC26H22ClFN2O2S
Molecular Weight480.99 g/mol
Exact Mass480.11
IUPAC Name(2S)-1'-benzyl-5'-chloro-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCC1(C)CN(C(=O)c2ccc(F)cc2)[C@@]2(S1)C(=O)N(Cc1ccccc1)c1ccc(Cl)cc12
InChIInChI=1S/C26H22ClFN2O2S/c1-25(2)16-30(23(31)18-8-11-20(28)12-9-18)26(33-25)21-14-19(27)10-13-22(21)29(24(26)32)15-17-6-4-3-5-7-17/h3-14H,15-16H2,1-2H3/t26-/m0/s1
InChIKeyVJSMFZSMQMDXJV-SANMLTNESA-N
XLogP5.85
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.99
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1'-benzyl-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46015298
(2R)-1'-[(4-fluorophenyl)methyl]-5,5,5'-trimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93181079
(2R)-1'-benzyl-5,5,5'-trimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93180538
1'-benzyl-3-(3-chlorobenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46015206
1'-[(4-fluorophenyl)methyl]-5,5-dimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46015290
3-(4-chlorobenzoyl)-1'-ethyl-5'-fluoro-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46015216
(2S)-3-(2-fluorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93181091
(2R)-1'-benzyl-3-(3-fluorobenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93180546
(2R)-3-(2-fluorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93180917
(2S)-1'-benzyl-5'-chloro-N-(3,4-dimethylphenyl)-5,5-dimethyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93181946
3-(4-fluorobenzoyl)-5,5-dimethyl-1'-[(2-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46015312
(2R)-1'-benzyl-3-(3-methoxybenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93180554

Frequently Asked Questions

What is the IUPAC name of (2S)-1'-benzyl-5'-chloro-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The IUPAC name of (2S)-1'-benzyl-5'-chloro-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one (CID 93181772) is (2S)-1'-benzyl-5'-chloro-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one.
What is the SMILES notation for (2S)-1'-benzyl-5'-chloro-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The canonical SMILES for (2S)-1'-benzyl-5'-chloro-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one is CC1(C)CN(C(=O)c2ccc(F)cc2)[C@@]2(S1)C(=O)N(Cc1ccccc1)c1ccc(Cl)cc12.
What is the InChIKey of (2S)-1'-benzyl-5'-chloro-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The InChIKey is VJSMFZSMQMDXJV-SANMLTNESA-N. The full InChI is InChI=1S/C26H22ClFN2O2S/c1-25(2)16-30(23(31)18-8-11-20(28)12-9-18)26(33-25)21-14-19(27)10-13-22(21)29(24(26)32)15-17-6-4-3-5-7-17/h3-14H,15-16H2,1-2H3/t26-/m0/s1.
What are the key properties of (2S)-1'-benzyl-5'-chloro-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
(2S)-1'-benzyl-5'-chloro-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one has a molecular weight of 480.99 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1'-benzyl-5'-chloro-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one is sourced from PubChem (CID 93181772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).