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

C14H18ClNO2S — CID 22220725

IUPAC2-[3-[(3-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride
SMILESCOc1cccc(C[n+]2csc(CCO)c2C)c1.[Cl-]
InChIInChI=1S/C14H18NO2S.ClH/c1-11-14(6-7-16)18-10-15(11)9-12-4-3-5-13(8-12)17-2;/h3-5,8,10,16H,6-7,9H2,1-2H3;1H/q+1;/p-1
InChIKeyXFGDLZFXBVHRES-UHFFFAOYSA-M
MW299.82 g/mol
LogP-1.06
Rot. Bonds5

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

2-[3-[(3-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride (PubChem CID 22220725) has the molecular formula C14H18ClNO2S and a molecular weight of 299.82 g/mol. Its IUPAC name is 2-[3-[(3-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride.

Molecular Properties

Compound Name2-[3-[(3-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride
PubChem CID22220725
Molecular FormulaC14H18ClNO2S
Molecular Weight299.82 g/mol
Exact Mass299.07
IUPAC Name2-[3-[(3-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride
SMILESCOc1cccc(C[n+]2csc(CCO)c2C)c1.[Cl-]
InChIInChI=1S/C14H18NO2S.ClH/c1-11-14(6-7-16)18-10-15(11)9-12-4-3-5-13(8-12)17-2;/h3-5,8,10,16H,6-7,9H2,1-2H3;1H/q+1;/p-1
InChIKeyXFGDLZFXBVHRES-UHFFFAOYSA-M
XLogP-1.06
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[8-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]octyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol diiodide
CID 11422393
(3-methoxyphenyl)(113C)methanol
CID 11593446
1-[(3-methoxyphenyl)methyl]pyridin-1-ium chloride
CID 15047337
2-[3-[(2-amino-4-methylphenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol nitrate
CID 11659852
methoxymethane;(3-methoxyphenyl)methanol;prop-1-ene
CID 91163567
1-methoxy-3-propylbenzene
CID 14270128
2-[4-(3-methoxyphenyl)phenyl]ethanol
CID 2759703
2-(3-methoxyphenyl)-1-(3-methylthiophen-2-yl)ethanol
CID 55006586
1-methoxy-3-nonadecylbenzene
CID 154507578
1-(4-chlorobutyl)-3-methoxybenzene
CID 10774359
N-[3-(3-methoxyphenyl)propoxy]methanamine
CID 117126893
1-ethyl-3-methoxybenzene;hydrofluoride
CID 174493623

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride?
The IUPAC name of 2-[3-[(3-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride (CID 22220725) is 2-[3-[(3-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride.
What is the SMILES notation for 2-[3-[(3-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride?
The canonical SMILES for 2-[3-[(3-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride is COc1cccc(C[n+]2csc(CCO)c2C)c1.[Cl-].
What is the InChIKey of 2-[3-[(3-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride?
The InChIKey is XFGDLZFXBVHRES-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18NO2S.ClH/c1-11-14(6-7-16)18-10-15(11)9-12-4-3-5-13(8-12)17-2;/h3-5,8,10,16H,6-7,9H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[3-[(3-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride?
2-[3-[(3-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride has a molecular weight of 299.82 g/mol, XLogP of -1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride is sourced from PubChem (CID 22220725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).