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

C25H32ClNO2S — CID 2833379

IUPAC2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(1-adamantyl)acetate chloride
SMILESCc1c(CCOC(=O)CC23CC4CC(CC(C4)C2)C3)sc[n+]1Cc1ccccc1.[Cl-]
InChIInChI=1S/C25H32NO2S.ClH/c1-18-23(29-17-26(18)16-19-5-3-2-4-6-19)7-8-28-24(27)15-25-12-20-9-21(13-25)11-22(10-20)14-25;/h2-6,17,20-22H,7-16H2,1H3;1H/q+1;/p-1
InChIKeyJHDNKRWPGGXWQY-UHFFFAOYSA-M
MW446.06 g/mol
LogP2.09
Rot. Bonds7

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

2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(1-adamantyl)acetate chloride (PubChem CID 2833379) 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 2-(1-adamantyl)acetate chloride.

Molecular Properties

Compound Name2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(1-adamantyl)acetate chloride
PubChem CID2833379
Molecular FormulaC25H32ClNO2S
Molecular Weight446.06 g/mol
Exact Mass445.18
IUPAC Name2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(1-adamantyl)acetate chloride
SMILESCc1c(CCOC(=O)CC23CC4CC(CC(C4)C2)C3)sc[n+]1Cc1ccccc1.[Cl-]
InChIInChI=1S/C25H32NO2S.ClH/c1-18-23(29-17-26(18)16-19-5-3-2-4-6-19)7-8-28-24(27)15-25-12-20-9-21(13-25)11-22(10-20)14-25;/h2-6,17,20-22H,7-16H2,1H3;1H/q+1;/p-1
InChIKeyJHDNKRWPGGXWQY-UHFFFAOYSA-M
XLogP2.09
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(1-adamantyl)acetate chloride?
The IUPAC name of 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(1-adamantyl)acetate chloride (CID 2833379) is 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(1-adamantyl)acetate chloride.
What is the SMILES notation for 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(1-adamantyl)acetate chloride?
The canonical SMILES for 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(1-adamantyl)acetate chloride is Cc1c(CCOC(=O)CC23CC4CC(CC(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 2-(1-adamantyl)acetate chloride?
The InChIKey is JHDNKRWPGGXWQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H32NO2S.ClH/c1-18-23(29-17-26(18)16-19-5-3-2-4-6-19)7-8-28-24(27)15-25-12-20-9-21(13-25)11-22(10-20)14-25;/h2-6,17,20-22H,7-16H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(1-adamantyl)acetate chloride?
2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 2-(1-adamantyl)acetate chloride has a molecular weight of 446.06 g/mol, XLogP of 2.09, 7 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 2-(1-adamantyl)acetate chloride is sourced from PubChem (CID 2833379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).