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

C24H30ClNO2S — CID 2833355

IUPAC2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl adamantane-1-carboxylate chloride
SMILESCc1c(CCOC(=O)C23CC4CC(CC(C4)C2)C3)sc[n+]1Cc1ccccc1.[Cl-]
InChIInChI=1S/C24H30NO2S.ClH/c1-17-22(28-16-25(17)15-18-5-3-2-4-6-18)7-8-27-23(26)24-12-19-9-20(13-24)11-21(10-19)14-24;/h2-6,16,19-21H,7-15H2,1H3;1H/q+1;/p-1
InChIKeyZAYTWEYKGCRQTD-UHFFFAOYSA-M
MW432.03 g/mol
LogP1.70
Rot. Bonds6

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

2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl adamantane-1-carboxylate chloride (PubChem CID 2833355) has the molecular formula C24H30ClNO2S and a molecular weight of 432.03 g/mol. Its IUPAC name is 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl adamantane-1-carboxylate chloride.

Molecular Properties

Compound Name2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl adamantane-1-carboxylate chloride
PubChem CID2833355
Molecular FormulaC24H30ClNO2S
Molecular Weight432.03 g/mol
Exact Mass431.17
IUPAC Name2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl adamantane-1-carboxylate chloride
SMILESCc1c(CCOC(=O)C23CC4CC(CC(C4)C2)C3)sc[n+]1Cc1ccccc1.[Cl-]
InChIInChI=1S/C24H30NO2S.ClH/c1-17-22(28-16-25(17)15-18-5-3-2-4-6-18)7-8-27-23(26)24-12-19-9-20(13-24)11-21(10-19)14-24;/h2-6,16,19-21H,7-15H2,1H3;1H/q+1;/p-1
InChIKeyZAYTWEYKGCRQTD-UHFFFAOYSA-M
XLogP1.70
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.03
LogP ≤ 51.70
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 adamantane-1-carboxylate chloride?
The IUPAC name of 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl adamantane-1-carboxylate chloride (CID 2833355) is 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl adamantane-1-carboxylate chloride.
What is the SMILES notation for 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl adamantane-1-carboxylate chloride?
The canonical SMILES for 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl adamantane-1-carboxylate chloride is Cc1c(CCOC(=O)C23CC4CC(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 adamantane-1-carboxylate chloride?
The InChIKey is ZAYTWEYKGCRQTD-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H30NO2S.ClH/c1-17-22(28-16-25(17)15-18-5-3-2-4-6-18)7-8-27-23(26)24-12-19-9-20(13-24)11-21(10-19)14-24;/h2-6,16,19-21H,7-15H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl adamantane-1-carboxylate chloride?
2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl adamantane-1-carboxylate chloride has a molecular weight of 432.03 g/mol, XLogP of 1.70, 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 adamantane-1-carboxylate chloride is sourced from PubChem (CID 2833355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).