3-[[(2R)-3-(2-fluorobenzoyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile

C26H20FN3O3S — CID 93187560

IUPAC3-[[(2R)-3-(2-fluorobenzoyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
SMILESCOc1ccc2c(c1)[C@@]1(SCCN1C(=O)c1ccccc1F)C(=O)N2Cc1cccc(C#N)c1
InChIInChI=1S/C26H20FN3O3S/c1-33-19-9-10-23-21(14-19)26(25(32)29(23)16-18-6-4-5-17(13-18)15-28)30(11-12-34-26)24(31)20-7-2-3-8-22(20)27/h2-10,13-14H,11-12,16H2,1H3/t26-/m1/s1
InChIKeyLRZVNWSSSHWVTN-AREMUKBSSA-N
MW473.53 g/mol
LogP4.29
Rot. Bonds4

About 3-[[(2R)-3-(2-fluorobenzoyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile

3-[[(2R)-3-(2-fluorobenzoyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile (PubChem CID 93187560) has the molecular formula C26H20FN3O3S and a molecular weight of 473.53 g/mol. Its IUPAC name is 3-[[(2R)-3-(2-fluorobenzoyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(2R)-3-(2-fluorobenzoyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
PubChem CID93187560
Molecular FormulaC26H20FN3O3S
Molecular Weight473.53 g/mol
Exact Mass473.12
IUPAC Name3-[[(2R)-3-(2-fluorobenzoyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
SMILESCOc1ccc2c(c1)[C@@]1(SCCN1C(=O)c1ccccc1F)C(=O)N2Cc1cccc(C#N)c1
InChIInChI=1S/C26H20FN3O3S/c1-33-19-9-10-23-21(14-19)26(25(32)29(23)16-18-6-4-5-17(13-18)15-28)30(11-12-34-26)24(31)20-7-2-3-8-22(20)27/h2-10,13-14H,11-12,16H2,1H3/t26-/m1/s1
InChIKeyLRZVNWSSSHWVTN-AREMUKBSSA-N
XLogP4.29
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
3-[[(2R)-5'-methoxy-3-(3-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187574
3-[[(2S)-5'-methoxy-3-(3-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187575
3-[[(2R)-3-acetyl-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187538
3-[[(2R)-3-(cyclobutanecarbonyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187542
(2R)-3-(2-fluorobenzoyl)-5'-methoxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186813
(2S)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-3-(2-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187023
(2S)-3-(2-fluorobenzoyl)-5'-methyl-1'-[(3-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186339
3-[[(2S)-3-acetyl-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187427
(2S)-1'-[(3-cyanophenyl)methyl]-5'-methoxy-N-(4-methylphenyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185947
(2S)-3-(4-fluorobenzoyl)-5'-methoxy-1'-[(3-methoxyphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187069
3-[[5'-chloro-3-(2-methylpropanoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 46017386

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-3-(2-fluorobenzoyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(2R)-3-(2-fluorobenzoyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile (CID 93187560) is 3-[[(2R)-3-(2-fluorobenzoyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(2R)-3-(2-fluorobenzoyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(2R)-3-(2-fluorobenzoyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile is COc1ccc2c(c1)[C@@]1(SCCN1C(=O)c1ccccc1F)C(=O)N2Cc1cccc(C#N)c1.
What is the InChIKey of 3-[[(2R)-3-(2-fluorobenzoyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile?
The InChIKey is LRZVNWSSSHWVTN-AREMUKBSSA-N. The full InChI is InChI=1S/C26H20FN3O3S/c1-33-19-9-10-23-21(14-19)26(25(32)29(23)16-18-6-4-5-17(13-18)15-28)30(11-12-34-26)24(31)20-7-2-3-8-22(20)27/h2-10,13-14H,11-12,16H2,1H3/t26-/m1/s1.
What are the key properties of 3-[[(2R)-3-(2-fluorobenzoyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile?
3-[[(2R)-3-(2-fluorobenzoyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile has a molecular weight of 473.53 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-3-(2-fluorobenzoyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile is sourced from PubChem (CID 93187560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).