(2S)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-3-(2-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one

C26H23FN2O3S — CID 93187023

IUPAC(2S)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-3-(2-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCOc1ccc2c(c1)[C@]1(SCCN1C(=O)c1ccccc1C)C(=O)N2Cc1cccc(F)c1
InChIInChI=1S/C26H23FN2O3S/c1-17-6-3-4-9-21(17)24(30)29-12-13-33-26(29)22-15-20(32-2)10-11-23(22)28(25(26)31)16-18-7-5-8-19(27)14-18/h3-11,14-15H,12-13,16H2,1-2H3/t26-/m0/s1
InChIKeyMQRKRNAYGZKJOC-SANMLTNESA-N
MW462.55 g/mol
LogP4.73
Rot. Bonds4

About (2S)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-3-(2-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one

(2S)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-3-(2-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one (PubChem CID 93187023) has the molecular formula C26H23FN2O3S and a molecular weight of 462.55 g/mol. Its IUPAC name is (2S)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-3-(2-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(2S)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-3-(2-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
PubChem CID93187023
Molecular FormulaC26H23FN2O3S
Molecular Weight462.55 g/mol
Exact Mass462.14
IUPAC Name(2S)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-3-(2-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCOc1ccc2c(c1)[C@]1(SCCN1C(=O)c1ccccc1C)C(=O)N2Cc1cccc(F)c1
InChIInChI=1S/C26H23FN2O3S/c1-17-6-3-4-9-21(17)24(30)29-12-13-33-26(29)22-15-20(32-2)10-11-23(22)28(25(26)31)16-18-7-5-8-19(27)14-18/h3-11,14-15H,12-13,16H2,1-2H3/t26-/m0/s1
InChIKeyMQRKRNAYGZKJOC-SANMLTNESA-N
XLogP4.73
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[5'-methoxy-3-(2-methylbenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 46017439
(2S)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-3-(2-methylpropanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186997
(2S)-3-(cyclopropanecarbonyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187011
(2S)-3-(4-fluorobenzoyl)-5'-methoxy-1'-[(3-methoxyphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187069
(2S)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxo-N-phenylspiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185302
3-[[(2R)-3-(2-fluorobenzoyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187560
N-(3,4-dimethylphenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016603
(2R)-3-benzoyl-1'-[(3-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186378
(2R)-3-(2-fluorobenzoyl)-5'-methoxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186813
(2S)-N-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185308
(2R)-3-(3-fluorobenzoyl)-5'-methoxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186815
(2S)-3-(2-fluorobenzoyl)-5'-methyl-1'-[(3-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186339

Frequently Asked Questions

What is the IUPAC name of (2S)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-3-(2-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The IUPAC name of (2S)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-3-(2-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one (CID 93187023) is (2S)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-3-(2-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one.
What is the SMILES notation for (2S)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-3-(2-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The canonical SMILES for (2S)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-3-(2-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one is COc1ccc2c(c1)[C@]1(SCCN1C(=O)c1ccccc1C)C(=O)N2Cc1cccc(F)c1.
What is the InChIKey of (2S)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-3-(2-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The InChIKey is MQRKRNAYGZKJOC-SANMLTNESA-N. The full InChI is InChI=1S/C26H23FN2O3S/c1-17-6-3-4-9-21(17)24(30)29-12-13-33-26(29)22-15-20(32-2)10-11-23(22)28(25(26)31)16-18-7-5-8-19(27)14-18/h3-11,14-15H,12-13,16H2,1-2H3/t26-/m0/s1.
What are the key properties of (2S)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-3-(2-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
(2S)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-3-(2-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one has a molecular weight of 462.55 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-3-(2-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one is sourced from PubChem (CID 93187023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).