2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 3-methyladamantane-1-carboxylate chloride

C25H32ClNO2S — CID 2833359

IUPAC2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 3-methyladamantane-1-carboxylate chloride
SMILESCc1c(CCOC(=O)C23CC4CC(CC(C)(C4)C2)C3)sc[n+]1Cc1ccccc1.[Cl-]
InChIInChI=1S/C25H32NO2S.ClH/c1-18-22(29-17-26(18)15-19-6-4-3-5-7-19)8-9-28-23(27)25-13-20-10-21(14-25)12-24(2,11-20)16-25;/h3-7,17,20-21H,8-16H2,1-2H3;1H/q+1;/p-1
InChIKeyMLOCYDGNBXFCBU-UHFFFAOYSA-M
MW446.06 g/mol
LogP2.09
Rot. Bonds6

About 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 3-methyladamantane-1-carboxylate chloride

2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 3-methyladamantane-1-carboxylate chloride (PubChem CID 2833359) has the molecular formula C25H32ClNO2S and a molecular weight of 446.06 g/mol. Its IUPAC name is 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 3-methyladamantane-1-carboxylate chloride.

Molecular Properties

Compound Name2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 3-methyladamantane-1-carboxylate chloride
PubChem CID2833359
Molecular FormulaC25H32ClNO2S
Molecular Weight446.06 g/mol
Exact Mass445.18
IUPAC Name2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 3-methyladamantane-1-carboxylate chloride
SMILESCc1c(CCOC(=O)C23CC4CC(CC(C)(C4)C2)C3)sc[n+]1Cc1ccccc1.[Cl-]
InChIInChI=1S/C25H32NO2S.ClH/c1-18-22(29-17-26(18)15-19-6-4-3-5-7-19)8-9-28-23(27)25-13-20-10-21(14-25)12-24(2,11-20)16-25;/h3-7,17,20-21H,8-16H2,1-2H3;1H/q+1;/p-1
InChIKeyMLOCYDGNBXFCBU-UHFFFAOYSA-M
XLogP2.09
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.06
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 3-methyladamantane-1-carboxylate chloride 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-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 3-methyladamantane-1-carboxylate chloride?
The IUPAC name of 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 3-methyladamantane-1-carboxylate chloride (CID 2833359) is 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 3-methyladamantane-1-carboxylate chloride.
What is the SMILES notation for 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 3-methyladamantane-1-carboxylate chloride?
The canonical SMILES for 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 3-methyladamantane-1-carboxylate chloride is Cc1c(CCOC(=O)C23CC4CC(CC(C)(C4)C2)C3)sc[n+]1Cc1ccccc1.[Cl-].
What is the InChIKey of 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 3-methyladamantane-1-carboxylate chloride?
The InChIKey is MLOCYDGNBXFCBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H32NO2S.ClH/c1-18-22(29-17-26(18)15-19-6-4-3-5-7-19)8-9-28-23(27)25-13-20-10-21(14-25)12-24(2,11-20)16-25;/h3-7,17,20-21H,8-16H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 3-methyladamantane-1-carboxylate chloride?
2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 3-methyladamantane-1-carboxylate chloride has a molecular weight of 446.06 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 3-methyladamantane-1-carboxylate chloride is sourced from PubChem (CID 2833359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).