2-[[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione;hydrobromide

C23H26BrN3O2S — CID 46863629

IUPAC2-[[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione;hydrobromide
SMILESBr.Cn1c(CN2C(=O)c3ccccc3C2=O)cs/c1=N\C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H25N3O2S.BrH/c1-25-17(12-26-20(27)18-4-2-3-5-19(18)21(26)28)13-29-22(25)24-23-9-14-6-15(10-23)8-16(7-14)11-23;/h2-5,13-16H,6-12H2,1H3;1H/b24-22-;
InChIKeyLLVWSFFPXMMBJO-WKKHQKTCSA-N
MW488.45 g/mol
LogP4.33
Rot. Bonds3

About 2-[[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione;hydrobromide

2-[[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione;hydrobromide (PubChem CID 46863629) has the molecular formula C23H26BrN3O2S and a molecular weight of 488.45 g/mol. Its IUPAC name is 2-[[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione;hydrobromide.

Molecular Properties

Compound Name2-[[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione;hydrobromide
PubChem CID46863629
Molecular FormulaC23H26BrN3O2S
Molecular Weight488.45 g/mol
Exact Mass487.09
IUPAC Name2-[[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione;hydrobromide
SMILESBr.Cn1c(CN2C(=O)c3ccccc3C2=O)cs/c1=N\C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H25N3O2S.BrH/c1-25-17(12-26-20(27)18-4-2-3-5-19(18)21(26)28)13-29-22(25)24-23-9-14-6-15(10-23)8-16(7-14)11-23;/h2-5,13-16H,6-12H2,1H3;1H/b24-22-;
InChIKeyLLVWSFFPXMMBJO-WKKHQKTCSA-N
XLogP4.33
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.45
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione
CID 46863630
N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]acetamide
CID 53258758
2-[(2-cycloheptylimino-3-ethyl-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione;hydrobromide
CID 46863518
2-(1-adamantylimino)-3-methyl-1,3-thiazole-4-carboxylic acid
CID 46863282
5-(1-adamantyl)-2-benzylisoindole-1,3-dione
CID 3961329
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(1-adamantyl)acetate
CID 4042617
N-(1-adamantyl)-7-(1,3-dioxoisoindol-2-yl)heptanamide
CID 3848841
N-[1-(1-adamantyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 4810854
2-[2-[2-[2-(1-adamantyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione
CID 8520075
2-[2-[(5S,7S)-3-bromo-1-adamantyl]ethyl]isoindole-1,3-dione
CID 98613652
2-(1,3-dithiolan-2-ylmethyl)isoindole-1,3-dione
CID 135060706
2-(5-nitroso-2-adamantyl)isoindole-1,3-dione
CID 89115854

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione;hydrobromide?
The IUPAC name of 2-[[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione;hydrobromide (CID 46863629) is 2-[[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione;hydrobromide.
What is the SMILES notation for 2-[[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione;hydrobromide?
The canonical SMILES for 2-[[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione;hydrobromide is Br.Cn1c(CN2C(=O)c3ccccc3C2=O)cs/c1=N\C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione;hydrobromide?
The InChIKey is LLVWSFFPXMMBJO-WKKHQKTCSA-N. The full InChI is InChI=1S/C23H25N3O2S.BrH/c1-25-17(12-26-20(27)18-4-2-3-5-19(18)21(26)28)13-29-22(25)24-23-9-14-6-15(10-23)8-16(7-14)11-23;/h2-5,13-16H,6-12H2,1H3;1H/b24-22-;.
What are the key properties of 2-[[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione;hydrobromide?
2-[[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione;hydrobromide has a molecular weight of 488.45 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione;hydrobromide is sourced from PubChem (CID 46863629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).