2-[3-[(2-amino-4-methylphenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol nitrate

C14H19N3O4S — CID 11659852

IUPAC2-[3-[(2-amino-4-methylphenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol nitrate
SMILESCc1ccc(C[n+]2csc(CCO)c2C)c(N)c1.O=[N+]([O-])[O-]
InChIInChI=1S/C14H19N2OS.NO3/c1-10-3-4-12(13(15)7-10)8-16-9-18-14(5-6-17)11(16)2;2-1(3)4/h3-4,7,9,17H,5-6,8,15H2,1-2H3;/q+1;-1
InChIKeyFUORNBKYOGCIPM-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.58
Rot. Bonds4

About 2-[3-[(2-amino-4-methylphenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol nitrate

2-[3-[(2-amino-4-methylphenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol nitrate (PubChem CID 11659852) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-[3-[(2-amino-4-methylphenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol nitrate.

Molecular Properties

Compound Name2-[3-[(2-amino-4-methylphenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol nitrate
PubChem CID11659852
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Name2-[3-[(2-amino-4-methylphenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol nitrate
SMILESCc1ccc(C[n+]2csc(CCO)c2C)c(N)c1.O=[N+]([O-])[O-]
InChIInChI=1S/C14H19N2OS.NO3/c1-10-3-4-12(13(15)7-10)8-16-9-18-14(5-6-17)11(16)2;2-1(3)4/h3-4,7,9,17H,5-6,8,15H2,1-2H3;/q+1;-1
InChIKeyFUORNBKYOGCIPM-UHFFFAOYSA-N
XLogP1.58
TPSA116.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-amino-4-methylphenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol nitrate?
The IUPAC name of 2-[3-[(2-amino-4-methylphenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol nitrate (CID 11659852) is 2-[3-[(2-amino-4-methylphenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol nitrate.
What is the SMILES notation for 2-[3-[(2-amino-4-methylphenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol nitrate?
The canonical SMILES for 2-[3-[(2-amino-4-methylphenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol nitrate is Cc1ccc(C[n+]2csc(CCO)c2C)c(N)c1.O=[N+]([O-])[O-].
What is the InChIKey of 2-[3-[(2-amino-4-methylphenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol nitrate?
The InChIKey is FUORNBKYOGCIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N2OS.NO3/c1-10-3-4-12(13(15)7-10)8-16-9-18-14(5-6-17)11(16)2;2-1(3)4/h3-4,7,9,17H,5-6,8,15H2,1-2H3;/q+1;-1.
What are the key properties of 2-[3-[(2-amino-4-methylphenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol nitrate?
2-[3-[(2-amino-4-methylphenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol nitrate has a molecular weight of 325.39 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-amino-4-methylphenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol nitrate is sourced from PubChem (CID 11659852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).