3-(4-fluorobenzoyl)-5,5-dimethyl-1'-[(2-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one

C27H25FN2O2S — CID 46015312

IUPAC3-(4-fluorobenzoyl)-5,5-dimethyl-1'-[(2-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCc1ccccc1CN1C(=O)C2(SC(C)(C)CN2C(=O)c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C27H25FN2O2S/c1-18-8-4-5-9-20(18)16-29-23-11-7-6-10-22(23)27(25(29)32)30(17-26(2,3)33-27)24(31)19-12-14-21(28)15-13-19/h4-15H,16-17H2,1-3H3
InChIKeyCVEKNNIEKBYOHZ-UHFFFAOYSA-N
MW460.57 g/mol
LogP5.50
Rot. Bonds3

About 3-(4-fluorobenzoyl)-5,5-dimethyl-1'-[(2-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one

3-(4-fluorobenzoyl)-5,5-dimethyl-1'-[(2-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one (PubChem CID 46015312) has the molecular formula C27H25FN2O2S and a molecular weight of 460.57 g/mol. Its IUPAC name is 3-(4-fluorobenzoyl)-5,5-dimethyl-1'-[(2-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name3-(4-fluorobenzoyl)-5,5-dimethyl-1'-[(2-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
PubChem CID46015312
Molecular FormulaC27H25FN2O2S
Molecular Weight460.57 g/mol
Exact Mass460.16
IUPAC Name3-(4-fluorobenzoyl)-5,5-dimethyl-1'-[(2-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCc1ccccc1CN1C(=O)C2(SC(C)(C)CN2C(=O)c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C27H25FN2O2S/c1-18-8-4-5-9-20(18)16-29-23-11-7-6-10-22(23)27(25(29)32)30(17-26(2,3)33-27)24(31)19-12-14-21(28)15-13-19/h4-15H,16-17H2,1-3H3
InChIKeyCVEKNNIEKBYOHZ-UHFFFAOYSA-N
XLogP5.50
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.50
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
1'-[(4-fluorophenyl)methyl]-5,5-dimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46015290
(2S)-5,5-dimethyl-1'-[(2-methylphenyl)methyl]-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93181022
N-ethyl-5,5-dimethyl-1'-[(2-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46015175
(2R)-3-(2-fluorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93180917
(2S)-1'-[(2-chlorophenyl)methyl]-3-(3-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93181752
1'-[(2-chlorophenyl)methyl]-3-(3-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46015612
(2S)-5,5-dimethyl-N-(4-methylphenyl)-1'-[(2-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93180444
(2S)-1'-benzyl-5'-chloro-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93181772
(2R)-1'-[(4-fluorophenyl)methyl]-5,5,5'-trimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93181079
3-(2-fluorobenzoyl)-1'-[(2-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46015256
N-(4-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-5,5-dimethyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46015152

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorobenzoyl)-5,5-dimethyl-1'-[(2-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The IUPAC name of 3-(4-fluorobenzoyl)-5,5-dimethyl-1'-[(2-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one (CID 46015312) is 3-(4-fluorobenzoyl)-5,5-dimethyl-1'-[(2-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one.
What is the SMILES notation for 3-(4-fluorobenzoyl)-5,5-dimethyl-1'-[(2-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The canonical SMILES for 3-(4-fluorobenzoyl)-5,5-dimethyl-1'-[(2-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one is Cc1ccccc1CN1C(=O)C2(SC(C)(C)CN2C(=O)c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of 3-(4-fluorobenzoyl)-5,5-dimethyl-1'-[(2-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The InChIKey is CVEKNNIEKBYOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O2S/c1-18-8-4-5-9-20(18)16-29-23-11-7-6-10-22(23)27(25(29)32)30(17-26(2,3)33-27)24(31)19-12-14-21(28)15-13-19/h4-15H,16-17H2,1-3H3.
What are the key properties of 3-(4-fluorobenzoyl)-5,5-dimethyl-1'-[(2-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
3-(4-fluorobenzoyl)-5,5-dimethyl-1'-[(2-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one has a molecular weight of 460.57 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorobenzoyl)-5,5-dimethyl-1'-[(2-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one is sourced from PubChem (CID 46015312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).