2-(2-bromophenyl)-1'-methyl-3-sulfanylidenespiro[1,2,4-oxadiazolidine-5,3'-indole]-2'-one

C16H12BrN3O2S — CID 132607916

IUPAC2-(2-bromophenyl)-1'-methyl-3-sulfanylidenespiro[1,2,4-oxadiazolidine-5,3'-indole]-2'-one
SMILESCN1C(=O)C2(NC(=S)N(c3ccccc3Br)O2)c2ccccc21
InChIInChI=1S/C16H12BrN3O2S/c1-19-12-8-4-2-6-10(12)16(14(19)21)18-15(23)20(22-16)13-9-5-3-7-11(13)17/h2-9H,1H3,(H,18,23)
InChIKeyFLSGYQDCANPYOI-UHFFFAOYSA-N
MW390.26 g/mol
LogP2.90
Rot. Bonds1

About 2-(2-bromophenyl)-1'-methyl-3-sulfanylidenespiro[1,2,4-oxadiazolidine-5,3'-indole]-2'-one

2-(2-bromophenyl)-1'-methyl-3-sulfanylidenespiro[1,2,4-oxadiazolidine-5,3'-indole]-2'-one (PubChem CID 132607916) has the molecular formula C16H12BrN3O2S and a molecular weight of 390.26 g/mol. Its IUPAC name is 2-(2-bromophenyl)-1'-methyl-3-sulfanylidenespiro[1,2,4-oxadiazolidine-5,3'-indole]-2'-one.

Molecular Properties

Compound Name2-(2-bromophenyl)-1'-methyl-3-sulfanylidenespiro[1,2,4-oxadiazolidine-5,3'-indole]-2'-one
PubChem CID132607916
Molecular FormulaC16H12BrN3O2S
Molecular Weight390.26 g/mol
Exact Mass388.98
IUPAC Name2-(2-bromophenyl)-1'-methyl-3-sulfanylidenespiro[1,2,4-oxadiazolidine-5,3'-indole]-2'-one
SMILESCN1C(=O)C2(NC(=S)N(c3ccccc3Br)O2)c2ccccc21
InChIInChI=1S/C16H12BrN3O2S/c1-19-12-8-4-2-6-10(12)16(14(19)21)18-15(23)20(22-16)13-9-5-3-7-11(13)17/h2-9H,1H3,(H,18,23)
InChIKeyFLSGYQDCANPYOI-UHFFFAOYSA-N
XLogP2.90
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3,3,4,4-pentamethylquinolin-2-one
CID 57425073
(4R,5S)-1'-methyl-5-propan-2-yl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one
CID 102443852
3-ethyl-1,3-dimethylindol-2-one
CID 14449303
1,3',3'-trimethylspiro[indole-3,2'-oxirane]-2-one
CID 102309588
(3R)-3-hydroxy-1,3-dimethylindol-2-one
CID 102086681
1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 14317864
3-acetyl-1,3-dimethylindol-2-one
CID 71513470
2-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]acetic acid
CID 167685372
(4S,5S)-1'-methyl-5-(4-methylphenyl)-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one
CID 102097042
(1S,3aS,9bR)-1'-methyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione
CID 146161893
CID 164582213
CID 164582213
(3S)-3-[(3S)-3-fluoro-1-methyl-2-oxoindol-3-yl]-3-hydroxy-1-methylindol-2-one
CID 139095917

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-1'-methyl-3-sulfanylidenespiro[1,2,4-oxadiazolidine-5,3'-indole]-2'-one?
The IUPAC name of 2-(2-bromophenyl)-1'-methyl-3-sulfanylidenespiro[1,2,4-oxadiazolidine-5,3'-indole]-2'-one (CID 132607916) is 2-(2-bromophenyl)-1'-methyl-3-sulfanylidenespiro[1,2,4-oxadiazolidine-5,3'-indole]-2'-one.
What is the SMILES notation for 2-(2-bromophenyl)-1'-methyl-3-sulfanylidenespiro[1,2,4-oxadiazolidine-5,3'-indole]-2'-one?
The canonical SMILES for 2-(2-bromophenyl)-1'-methyl-3-sulfanylidenespiro[1,2,4-oxadiazolidine-5,3'-indole]-2'-one is CN1C(=O)C2(NC(=S)N(c3ccccc3Br)O2)c2ccccc21.
What is the InChIKey of 2-(2-bromophenyl)-1'-methyl-3-sulfanylidenespiro[1,2,4-oxadiazolidine-5,3'-indole]-2'-one?
The InChIKey is FLSGYQDCANPYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O2S/c1-19-12-8-4-2-6-10(12)16(14(19)21)18-15(23)20(22-16)13-9-5-3-7-11(13)17/h2-9H,1H3,(H,18,23).
What are the key properties of 2-(2-bromophenyl)-1'-methyl-3-sulfanylidenespiro[1,2,4-oxadiazolidine-5,3'-indole]-2'-one?
2-(2-bromophenyl)-1'-methyl-3-sulfanylidenespiro[1,2,4-oxadiazolidine-5,3'-indole]-2'-one has a molecular weight of 390.26 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-1'-methyl-3-sulfanylidenespiro[1,2,4-oxadiazolidine-5,3'-indole]-2'-one is sourced from PubChem (CID 132607916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).