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

C23H25N3O2S — CID 46863630

IUPAC2-[[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione
SMILESCn1c(CN2C(=O)c3ccccc3C2=O)cs/c1=N\C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H25N3O2S/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/b24-22-
InChIKeyRPFVZVHHFMVASN-GYHWCHFESA-N
MW407.54 g/mol
LogP3.75
Rot. Bonds3

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

2-[[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione (PubChem CID 46863630) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-[[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione
PubChem CID46863630
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name2-[[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione
SMILESCn1c(CN2C(=O)c3ccccc3C2=O)cs/c1=N\C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H25N3O2S/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/b24-22-
InChIKeyRPFVZVHHFMVASN-GYHWCHFESA-N
XLogP3.75
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.75
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'}

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Related Compounds

2-[[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione;hydrobromide
CID 46863629
N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]acetamide
CID 53258758
2-(1-adamantylimino)-3-methyl-1,3-thiazole-4-carboxylic acid
CID 46863282
2-[(2-cycloheptylimino-3-ethyl-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione;hydrobromide
CID 46863518
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?
The IUPAC name of 2-[[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione (CID 46863630) is 2-[[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione is 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?
The InChIKey is RPFVZVHHFMVASN-GYHWCHFESA-N. The full InChI is InChI=1S/C23H25N3O2S/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/b24-22-.
What are the key properties of 2-[[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione?
2-[[2-(1-adamantylimino)-3-methyl-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione has a molecular weight of 407.54 g/mol, XLogP of 3.75, 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 is sourced from PubChem (CID 46863630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).