(2R)-3-(4-chlorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one

C25H20ClFN2O2S — CID 93180828

IUPAC(2R)-3-(4-chlorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCc1ccc2c(c1)[C@@]1(SCCN1C(=O)c1ccc(Cl)cc1)C(=O)N2Cc1ccc(F)cc1
InChIInChI=1S/C25H20ClFN2O2S/c1-16-2-11-22-21(14-16)25(24(31)28(22)15-17-3-9-20(27)10-4-17)29(12-13-32-25)23(30)18-5-7-19(26)8-6-18/h2-11,14H,12-13,15H2,1H3/t25-/m1/s1
InChIKeyXJIBXJAFJXEIGH-RUZDIDTESA-N
MW466.97 g/mol
LogP5.38
Rot. Bonds3

About (2R)-3-(4-chlorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one

(2R)-3-(4-chlorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one (PubChem CID 93180828) has the molecular formula C25H20ClFN2O2S and a molecular weight of 466.97 g/mol. Its IUPAC name is (2R)-3-(4-chlorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(2R)-3-(4-chlorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
PubChem CID93180828
Molecular FormulaC25H20ClFN2O2S
Molecular Weight466.97 g/mol
Exact Mass466.09
IUPAC Name(2R)-3-(4-chlorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCc1ccc2c(c1)[C@@]1(SCCN1C(=O)c1ccc(Cl)cc1)C(=O)N2Cc1ccc(F)cc1
InChIInChI=1S/C25H20ClFN2O2S/c1-16-2-11-22-21(14-16)25(24(31)28(22)15-17-3-9-20(27)10-4-17)29(12-13-32-25)23(30)18-5-7-19(26)8-6-18/h2-11,14H,12-13,15H2,1H3/t25-/m1/s1
InChIKeyXJIBXJAFJXEIGH-RUZDIDTESA-N
XLogP5.38
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.97
LogP ≤ 55.38
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
1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017335
5'-fluoro-3-(4-methylbenzoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46016944
(2R)-1'-[(2,6-difluorophenyl)methyl]-3-(4-fluorobenzoyl)-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187290
(2S)-3-(4-chlorobenzoyl)-5'-methoxy-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186929
(2R)-3-(4-chlorobenzoyl)-1'-[(3-methoxyphenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186464
3-(4-fluorobenzoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46016784
(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
(2R)-3-benzoyl-1'-[(3-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186378
5'-chloro-3-(3-fluorobenzoyl)-1'-[(3-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017038

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-chlorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The IUPAC name of (2R)-3-(4-chlorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one (CID 93180828) is (2R)-3-(4-chlorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one.
What is the SMILES notation for (2R)-3-(4-chlorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The canonical SMILES for (2R)-3-(4-chlorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one is Cc1ccc2c(c1)[C@@]1(SCCN1C(=O)c1ccc(Cl)cc1)C(=O)N2Cc1ccc(F)cc1.
What is the InChIKey of (2R)-3-(4-chlorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The InChIKey is XJIBXJAFJXEIGH-RUZDIDTESA-N. The full InChI is InChI=1S/C25H20ClFN2O2S/c1-16-2-11-22-21(14-16)25(24(31)28(22)15-17-3-9-20(27)10-4-17)29(12-13-32-25)23(30)18-5-7-19(26)8-6-18/h2-11,14H,12-13,15H2,1H3/t25-/m1/s1.
What are the key properties of (2R)-3-(4-chlorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
(2R)-3-(4-chlorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one has a molecular weight of 466.97 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-chlorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one is sourced from PubChem (CID 93180828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).