3-[[5'-chloro-2'-oxo-3-(thiophene-2-carbonyl)spiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile

C23H16ClN3O2S2 — CID 46017388

IUPAC3-[[5'-chloro-2'-oxo-3-(thiophene-2-carbonyl)spiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2C(=O)C3(SCCN3C(=O)c3cccs3)c3cc(Cl)ccc32)c1
InChIInChI=1S/C23H16ClN3O2S2/c24-17-6-7-19-18(12-17)23(27(8-10-31-23)21(28)20-5-2-9-30-20)22(29)26(19)14-16-4-1-3-15(11-16)13-25/h1-7,9,11-12H,8,10,14H2
InChIKeyHWIJPHRDRQBJNH-UHFFFAOYSA-N
MW465.99 g/mol
LogP4.86
Rot. Bonds3

About 3-[[5'-chloro-2'-oxo-3-(thiophene-2-carbonyl)spiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile

3-[[5'-chloro-2'-oxo-3-(thiophene-2-carbonyl)spiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile (PubChem CID 46017388) has the molecular formula C23H16ClN3O2S2 and a molecular weight of 465.99 g/mol. Its IUPAC name is 3-[[5'-chloro-2'-oxo-3-(thiophene-2-carbonyl)spiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[5'-chloro-2'-oxo-3-(thiophene-2-carbonyl)spiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
PubChem CID46017388
Molecular FormulaC23H16ClN3O2S2
Molecular Weight465.99 g/mol
Exact Mass465.04
IUPAC Name3-[[5'-chloro-2'-oxo-3-(thiophene-2-carbonyl)spiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2C(=O)C3(SCCN3C(=O)c3cccs3)c3cc(Cl)ccc32)c1
InChIInChI=1S/C23H16ClN3O2S2/c24-17-6-7-19-18(12-17)23(27(8-10-31-23)21(28)20-5-2-9-30-20)22(29)26(19)14-16-4-1-3-15(11-16)13-25/h1-7,9,11-12H,8,10,14H2
InChIKeyHWIJPHRDRQBJNH-UHFFFAOYSA-N
XLogP4.86
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5'-chloro-3-(2-methylpropanoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 46017386
3-[[(2S)-5'-chloro-3-(cyclopentanecarbonyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187477
3-[[(2S)-3-acetyl-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187427
3-[[(2R)-3-(2-fluorobenzoyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187560
(2S)-1'-[(3-fluorophenyl)methyl]-3-(thiophene-2-carbonyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186126
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
1'-[(3-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46016829
3-[[(2R)-3-acetyl-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187538
(2R)-1'-[(2,6-difluorophenyl)methyl]-5'-methyl-3-(thiophene-2-carbonyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187294
3-[[5'-methoxy-3-(2-methylbenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 46017439
5'-methoxy-3-(thiophene-2-carbonyl)-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 42839214

Frequently Asked Questions

What is the IUPAC name of 3-[[5'-chloro-2'-oxo-3-(thiophene-2-carbonyl)spiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile?
The IUPAC name of 3-[[5'-chloro-2'-oxo-3-(thiophene-2-carbonyl)spiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile (CID 46017388) is 3-[[5'-chloro-2'-oxo-3-(thiophene-2-carbonyl)spiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[5'-chloro-2'-oxo-3-(thiophene-2-carbonyl)spiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[5'-chloro-2'-oxo-3-(thiophene-2-carbonyl)spiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile is N#Cc1cccc(CN2C(=O)C3(SCCN3C(=O)c3cccs3)c3cc(Cl)ccc32)c1.
What is the InChIKey of 3-[[5'-chloro-2'-oxo-3-(thiophene-2-carbonyl)spiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile?
The InChIKey is HWIJPHRDRQBJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O2S2/c24-17-6-7-19-18(12-17)23(27(8-10-31-23)21(28)20-5-2-9-30-20)22(29)26(19)14-16-4-1-3-15(11-16)13-25/h1-7,9,11-12H,8,10,14H2.
What are the key properties of 3-[[5'-chloro-2'-oxo-3-(thiophene-2-carbonyl)spiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile?
3-[[5'-chloro-2'-oxo-3-(thiophene-2-carbonyl)spiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile has a molecular weight of 465.99 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5'-chloro-2'-oxo-3-(thiophene-2-carbonyl)spiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile is sourced from PubChem (CID 46017388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).