2-[3-[(2-aminophenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride

C13H17ClN2OS — CID 24772673

IUPAC2-[3-[(2-aminophenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride
SMILESCc1c(CCO)sc[n+]1Cc1ccccc1N.[Cl-]
InChIInChI=1S/C13H17N2OS.ClH/c1-10-13(6-7-16)17-9-15(10)8-11-4-2-3-5-12(11)14;/h2-5,9,16H,6-8,14H2,1H3;1H/q+1;/p-1
InChIKeyNQIQMRPAOYHYBI-UHFFFAOYSA-M
MW284.81 g/mol
LogP-1.49
Rot. Bonds4

About 2-[3-[(2-aminophenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride

2-[3-[(2-aminophenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride (PubChem CID 24772673) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is 2-[3-[(2-aminophenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride.

Molecular Properties

Compound Name2-[3-[(2-aminophenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride
PubChem CID24772673
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC Name2-[3-[(2-aminophenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride
SMILESCc1c(CCO)sc[n+]1Cc1ccccc1N.[Cl-]
InChIInChI=1S/C13H17N2OS.ClH/c1-10-13(6-7-16)17-9-15(10)8-11-4-2-3-5-12(11)14;/h2-5,9,16H,6-8,14H2,1H3;1H/q+1;/p-1
InChIKeyNQIQMRPAOYHYBI-UHFFFAOYSA-M
XLogP-1.49
TPSA50.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 5-1.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-aminophenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride?
The IUPAC name of 2-[3-[(2-aminophenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride (CID 24772673) is 2-[3-[(2-aminophenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride.
What is the SMILES notation for 2-[3-[(2-aminophenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride?
The canonical SMILES for 2-[3-[(2-aminophenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride is Cc1c(CCO)sc[n+]1Cc1ccccc1N.[Cl-].
What is the InChIKey of 2-[3-[(2-aminophenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride?
The InChIKey is NQIQMRPAOYHYBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17N2OS.ClH/c1-10-13(6-7-16)17-9-15(10)8-11-4-2-3-5-12(11)14;/h2-5,9,16H,6-8,14H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[3-[(2-aminophenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride?
2-[3-[(2-aminophenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride has a molecular weight of 284.81 g/mol, XLogP of -1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-aminophenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride is sourced from PubChem (CID 24772673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).