(3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-phenyl(113C)methanol

C19H20NOS+ — CID 10363024

IUPAC(3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-phenyl(113C)methanol
SMILESCc1sc([13CH](O)c2ccccc2)[n+](Cc2ccccc2)c1C
InChIInChI=1S/C19H20NOS/c1-14-15(2)22-19(18(21)17-11-7-4-8-12-17)20(14)13-16-9-5-3-6-10-16/h3-12,18,21H,13H2,1-2H3/q+1/i18+1
InChIKeySXDYLABSZPHOPY-CPZJZEHKSA-N
MW311.43 g/mol
LogP3.78
Rot. Bonds4

About (3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-phenyl(113C)methanol

(3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-phenyl(113C)methanol (PubChem CID 10363024) has the molecular formula C19H20NOS+ and a molecular weight of 311.43 g/mol. Its IUPAC name is (3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-phenyl(113C)methanol.

Molecular Properties

Compound Name(3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-phenyl(113C)methanol
PubChem CID10363024
Molecular FormulaC19H20NOS+
Molecular Weight311.43 g/mol
Exact Mass311.13
IUPAC Name(3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-phenyl(113C)methanol
SMILESCc1sc([13CH](O)c2ccccc2)[n+](Cc2ccccc2)c1C
InChIInChI=1S/C19H20NOS/c1-14-15(2)22-19(18(21)17-11-7-4-8-12-17)20(14)13-16-9-5-3-6-10-16/h3-12,18,21H,13H2,1-2H3/q+1/i18+1
InChIKeySXDYLABSZPHOPY-CPZJZEHKSA-N
XLogP3.78
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-phenyl(113C)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl-(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)methanol
CID 54306339
2-[3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-2-[hydroxy(phenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol
CID 101392704
2-(3-benzyl-2-chloro-4-methyl-1,3-thiazol-3-ium-5-yl)ethanol
CID 160849727
(4-chloro-3,5-dimethylthiophen-2-yl)-phenylmethanol
CID 121226317
(2,3,4,5,6-pentamethylphenyl)-phenylmethanol
CID 2803280
ethyl 5-[hydroxy(phenyl)methyl]furan-2-carboxylate
CID 10681846
3-benzyl-2-propan-2-yloxy-1,3-benzothiazol-3-ium
CID 139744251
(2,5-dimethylthiophen-3-yl)-(4-phenylphenyl)methanol
CID 65453801
benzyl-(1-hydroxy-2-phenylpropyl)-dimethylazanium
CID 58225776
(1R)-1,2-diphenylethanol
CID 1379022
ethyl 5-bromo-2-[hydroxy(phenyl)methyl]thiophene-3-carboxylate
CID 10831073
1-phenyl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone chloride
CID 21079115

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-phenyl(113C)methanol?
The IUPAC name of (3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-phenyl(113C)methanol (CID 10363024) is (3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-phenyl(113C)methanol.
What is the SMILES notation for (3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-phenyl(113C)methanol?
The canonical SMILES for (3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-phenyl(113C)methanol is Cc1sc([13CH](O)c2ccccc2)[n+](Cc2ccccc2)c1C.
What is the InChIKey of (3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-phenyl(113C)methanol?
The InChIKey is SXDYLABSZPHOPY-CPZJZEHKSA-N. The full InChI is InChI=1S/C19H20NOS/c1-14-15(2)22-19(18(21)17-11-7-4-8-12-17)20(14)13-16-9-5-3-6-10-16/h3-12,18,21H,13H2,1-2H3/q+1/i18+1.
What are the key properties of (3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-phenyl(113C)methanol?
(3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-phenyl(113C)methanol has a molecular weight of 311.43 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-phenyl(113C)methanol is sourced from PubChem (CID 10363024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).