2-(3-bromo-1-adamantyl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide

C20H23BrN2OS — CID 4013537

IUPAC2-(3-bromo-1-adamantyl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESCn1/c(=N\C(=O)CC23CC4CC(CC(Br)(C4)C2)C3)sc2ccccc21
InChIInChI=1S/C20H23BrN2OS/c1-23-15-4-2-3-5-16(15)25-18(23)22-17(24)11-19-7-13-6-14(8-19)10-20(21,9-13)12-19/h2-5,13-14H,6-12H2,1H3/b22-18+
InChIKeyYIXSHQLWFYJGLS-RELWKKBWSA-N
MW419.39 g/mol
LogP4.79
Rot. Bonds2

About 2-(3-bromo-1-adamantyl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide

2-(3-bromo-1-adamantyl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 4013537) has the molecular formula C20H23BrN2OS and a molecular weight of 419.39 g/mol. Its IUPAC name is 2-(3-bromo-1-adamantyl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(3-bromo-1-adamantyl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID4013537
Molecular FormulaC20H23BrN2OS
Molecular Weight419.39 g/mol
Exact Mass418.07
IUPAC Name2-(3-bromo-1-adamantyl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESCn1/c(=N\C(=O)CC23CC4CC(CC(Br)(C4)C2)C3)sc2ccccc21
InChIInChI=1S/C20H23BrN2OS/c1-23-15-4-2-3-5-16(15)25-18(23)22-17(24)11-19-7-13-6-14(8-19)10-20(21,9-13)12-19/h2-5,13-14H,6-12H2,1H3/b22-18+
InChIKeyYIXSHQLWFYJGLS-RELWKKBWSA-N
XLogP4.79
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-bromo-1-adamantyl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide 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 2-(3-bromo-1-adamantyl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(3-bromo-1-adamantyl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide (CID 4013537) is 2-(3-bromo-1-adamantyl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(3-bromo-1-adamantyl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(3-bromo-1-adamantyl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide is Cn1/c(=N\C(=O)CC23CC4CC(CC(Br)(C4)C2)C3)sc2ccccc21.
What is the InChIKey of 2-(3-bromo-1-adamantyl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is YIXSHQLWFYJGLS-RELWKKBWSA-N. The full InChI is InChI=1S/C20H23BrN2OS/c1-23-15-4-2-3-5-16(15)25-18(23)22-17(24)11-19-7-13-6-14(8-19)10-20(21,9-13)12-19/h2-5,13-14H,6-12H2,1H3/b22-18+.
What are the key properties of 2-(3-bromo-1-adamantyl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide?
2-(3-bromo-1-adamantyl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 419.39 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1-adamantyl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 4013537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).