3-[[(2S)-3-acetyl-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile

C20H16FN3O2S — CID 93187427

IUPAC3-[[(2S)-3-acetyl-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
SMILESCC(=O)N1CCS[C@@]12C(=O)N(Cc1cccc(C#N)c1)c1ccc(F)cc12
InChIInChI=1S/C20H16FN3O2S/c1-13(25)24-7-8-27-20(24)17-10-16(21)5-6-18(17)23(19(20)26)12-15-4-2-3-14(9-15)11-22/h2-6,9-10H,7-8,12H2,1H3/t20-/m0/s1
InChIKeyJNEKMLODPFWWDN-FQEVSTJZSA-N
MW381.43 g/mol
LogP2.99
Rot. Bonds2

About 3-[[(2S)-3-acetyl-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile

3-[[(2S)-3-acetyl-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile (PubChem CID 93187427) has the molecular formula C20H16FN3O2S and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-[[(2S)-3-acetyl-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(2S)-3-acetyl-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
PubChem CID93187427
Molecular FormulaC20H16FN3O2S
Molecular Weight381.43 g/mol
Exact Mass381.09
IUPAC Name3-[[(2S)-3-acetyl-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
SMILESCC(=O)N1CCS[C@@]12C(=O)N(Cc1cccc(C#N)c1)c1ccc(F)cc12
InChIInChI=1S/C20H16FN3O2S/c1-13(25)24-7-8-27-20(24)17-10-16(21)5-6-18(17)23(19(20)26)12-15-4-2-3-14(9-15)11-22/h2-6,9-10H,7-8,12H2,1H3/t20-/m0/s1
InChIKeyJNEKMLODPFWWDN-FQEVSTJZSA-N
XLogP2.99
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2R)-3-acetyl-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187538
3-[[5'-chloro-3-(2-methylpropanoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 46017386
3-[[(2R)-3-(2-fluorobenzoyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187560
3-[[(2R)-5'-methoxy-3-(3-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187574
3-[[(2R)-3-(2-methoxyacetyl)-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187409
3-[[(2S)-5'-methoxy-3-(3-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187575
3-[[(2R)-3-(cyclobutanecarbonyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187542
3-[[(2S)-5'-chloro-3-(cyclopentanecarbonyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187477
3-[[5'-methoxy-3-(2-methylbenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 46017439
3-[[5'-chloro-2'-oxo-3-(thiophene-2-carbonyl)spiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 46017388
(2S)-5'-fluoro-3-(4-methylbenzoyl)-1'-[(3-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186545
(2S)-1'-[(3-cyanophenyl)methyl]-5'-methoxy-N-(4-methylphenyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185947

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-3-acetyl-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(2S)-3-acetyl-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile (CID 93187427) is 3-[[(2S)-3-acetyl-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(2S)-3-acetyl-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(2S)-3-acetyl-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile is CC(=O)N1CCS[C@@]12C(=O)N(Cc1cccc(C#N)c1)c1ccc(F)cc12.
What is the InChIKey of 3-[[(2S)-3-acetyl-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile?
The InChIKey is JNEKMLODPFWWDN-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H16FN3O2S/c1-13(25)24-7-8-27-20(24)17-10-16(21)5-6-18(17)23(19(20)26)12-15-4-2-3-14(9-15)11-22/h2-6,9-10H,7-8,12H2,1H3/t20-/m0/s1.
What are the key properties of 3-[[(2S)-3-acetyl-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile?
3-[[(2S)-3-acetyl-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile has a molecular weight of 381.43 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-3-acetyl-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile is sourced from PubChem (CID 93187427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).