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

C27H23N3O4S — CID 93187575

IUPAC3-[[(2S)-5'-methoxy-3-(3-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
SMILESCOc1cccc(C(=O)N2CCS[C@@]23C(=O)N(Cc2cccc(C#N)c2)c2ccc(OC)cc23)c1
InChIInChI=1S/C27H23N3O4S/c1-33-21-8-4-7-20(14-21)25(31)30-11-12-35-27(30)23-15-22(34-2)9-10-24(23)29(26(27)32)17-19-6-3-5-18(13-19)16-28/h3-10,13-15H,11-12,17H2,1-2H3/t27-/m0/s1
InChIKeyPLHOZEYZSXXYBH-MHZLTWQESA-N
MW485.57 g/mol
LogP4.16
Rot. Bonds5

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

3-[[(2S)-5'-methoxy-3-(3-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile (PubChem CID 93187575) has the molecular formula C27H23N3O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is 3-[[(2S)-5'-methoxy-3-(3-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(2S)-5'-methoxy-3-(3-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
PubChem CID93187575
Molecular FormulaC27H23N3O4S
Molecular Weight485.57 g/mol
Exact Mass485.14
IUPAC Name3-[[(2S)-5'-methoxy-3-(3-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
SMILESCOc1cccc(C(=O)N2CCS[C@@]23C(=O)N(Cc2cccc(C#N)c2)c2ccc(OC)cc23)c1
InChIInChI=1S/C27H23N3O4S/c1-33-21-8-4-7-20(14-21)25(31)30-11-12-35-27(30)23-15-22(34-2)9-10-24(23)29(26(27)32)17-19-6-3-5-18(13-19)16-28/h3-10,13-15H,11-12,17H2,1-2H3/t27-/m0/s1
InChIKeyPLHOZEYZSXXYBH-MHZLTWQESA-N
XLogP4.16
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[(2R)-5'-methoxy-3-(3-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187574
3-[[(2R)-3-acetyl-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187538
3-[[5'-methoxy-3-(2-methylbenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 46017439
3-[[(2R)-3-(2-fluorobenzoyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187560
3-[[(2R)-3-(cyclobutanecarbonyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187542
(2S)-3-(3-methoxybenzoyl)-1'-[(3-methoxyphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186213
(2S)-3-(4-fluorobenzoyl)-5'-methoxy-1'-[(3-methoxyphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187069
(2S)-1'-[(3-cyanophenyl)methyl]-5'-methoxy-N-(4-methylphenyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185947
1'-benzyl-5'-chloro-3-(3-methoxybenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46015597
(2R)-1'-benzyl-3-(3-chlorobenzoyl)-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93181720
5'-chloro-3-(4-methoxybenzoyl)-1'-[(3-methoxyphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017058
3-[[(2S)-3-acetyl-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187427

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-5'-methoxy-3-(3-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(2S)-5'-methoxy-3-(3-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile (CID 93187575) is 3-[[(2S)-5'-methoxy-3-(3-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(2S)-5'-methoxy-3-(3-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(2S)-5'-methoxy-3-(3-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile is COc1cccc(C(=O)N2CCS[C@@]23C(=O)N(Cc2cccc(C#N)c2)c2ccc(OC)cc23)c1.
What is the InChIKey of 3-[[(2S)-5'-methoxy-3-(3-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile?
The InChIKey is PLHOZEYZSXXYBH-MHZLTWQESA-N. The full InChI is InChI=1S/C27H23N3O4S/c1-33-21-8-4-7-20(14-21)25(31)30-11-12-35-27(30)23-15-22(34-2)9-10-24(23)29(26(27)32)17-19-6-3-5-18(13-19)16-28/h3-10,13-15H,11-12,17H2,1-2H3/t27-/m0/s1.
What are the key properties of 3-[[(2S)-5'-methoxy-3-(3-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile?
3-[[(2S)-5'-methoxy-3-(3-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile has a molecular weight of 485.57 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-5'-methoxy-3-(3-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile is sourced from PubChem (CID 93187575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).