N-[(1S)-1-(1-adamantyl)ethyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine

C25H34N2O2S — CID 136843176

IUPACN-[(1S)-1-(1-adamantyl)ethyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine
SMILESCC1=C(c2ccc(C(C)C)cc2)S(=O)(=O)N/C1=N/[C@@H](C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H34N2O2S/c1-15(2)21-5-7-22(8-6-21)23-16(3)24(27-30(23,28)29)26-17(4)25-12-18-9-19(13-25)11-20(10-18)14-25/h5-8,15,17-20H,9-14H2,1-4H3,(H,26,27)/t17-,18?,19?,20?,25?/m0/s1
InChIKeyJYAAUZRTTZMRKP-SELVFMLMSA-N
MW426.63 g/mol
LogP5.48
Rot. Bonds4

About N-[(1S)-1-(1-adamantyl)ethyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine

N-[(1S)-1-(1-adamantyl)ethyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine (PubChem CID 136843176) has the molecular formula C25H34N2O2S and a molecular weight of 426.63 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)ethyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)ethyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine
PubChem CID136843176
Molecular FormulaC25H34N2O2S
Molecular Weight426.63 g/mol
Exact Mass426.23
IUPAC NameN-[(1S)-1-(1-adamantyl)ethyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine
SMILESCC1=C(c2ccc(C(C)C)cc2)S(=O)(=O)N/C1=N/[C@@H](C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H34N2O2S/c1-15(2)21-5-7-22(8-6-21)23-16(3)24(27-30(23,28)29)26-17(4)25-12-18-9-19(13-25)11-20(10-18)14-25/h5-8,15,17-20H,9-14H2,1-4H3,(H,26,27)/t17-,18?,19?,20?,25?/m0/s1
InChIKeyJYAAUZRTTZMRKP-SELVFMLMSA-N
XLogP5.48
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.63
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(1S)-1-(1-adamantyl)ethyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine?
The IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine (CID 136843176) is N-[(1S)-1-(1-adamantyl)ethyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)ethyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)ethyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine is CC1=C(c2ccc(C(C)C)cc2)S(=O)(=O)N/C1=N/[C@@H](C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)ethyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine?
The InChIKey is JYAAUZRTTZMRKP-SELVFMLMSA-N. The full InChI is InChI=1S/C25H34N2O2S/c1-15(2)21-5-7-22(8-6-21)23-16(3)24(27-30(23,28)29)26-17(4)25-12-18-9-19(13-25)11-20(10-18)14-25/h5-8,15,17-20H,9-14H2,1-4H3,(H,26,27)/t17-,18?,19?,20?,25?/m0/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)ethyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine?
N-[(1S)-1-(1-adamantyl)ethyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine has a molecular weight of 426.63 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)ethyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine is sourced from PubChem (CID 136843176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).