2-(3-methyl-1,3-thiazol-3-ium-4-yl)propan-2-yl benzoate

C14H16NO2S+ — CID 45269817

IUPAC2-(3-methyl-1,3-thiazol-3-ium-4-yl)propan-2-yl benzoate
SMILESC[n+]1cscc1C(C)(C)OC(=O)c1ccccc1
InChIInChI=1S/C14H16NO2S/c1-14(2,12-9-18-10-15(12)3)17-13(16)11-7-5-4-6-8-11/h4-10H,1-3H3/q+1
InChIKeyNTIXVZDILNZTPF-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.66
Rot. Bonds3

About 2-(3-methyl-1,3-thiazol-3-ium-4-yl)propan-2-yl benzoate

2-(3-methyl-1,3-thiazol-3-ium-4-yl)propan-2-yl benzoate (PubChem CID 45269817) has the molecular formula C14H16NO2S+ and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-(3-methyl-1,3-thiazol-3-ium-4-yl)propan-2-yl benzoate.

Molecular Properties

Compound Name2-(3-methyl-1,3-thiazol-3-ium-4-yl)propan-2-yl benzoate
PubChem CID45269817
Molecular FormulaC14H16NO2S+
Molecular Weight262.35 g/mol
Exact Mass262.09
IUPAC Name2-(3-methyl-1,3-thiazol-3-ium-4-yl)propan-2-yl benzoate
SMILESC[n+]1cscc1C(C)(C)OC(=O)c1ccccc1
InChIInChI=1S/C14H16NO2S/c1-14(2,12-9-18-10-15(12)3)17-13(16)11-7-5-4-6-8-11/h4-10H,1-3H3/q+1
InChIKeyNTIXVZDILNZTPF-UHFFFAOYSA-N
XLogP2.66
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.66
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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Related Compounds

2-(3-Methyl-1,3-thiazol-3-ium-4-yl)propan-2-yl benzoate iodide
CID 73350399
3-(2-Methyl-1,3-thiazol-4-yl)-1 h-isochromen-1-one
CID 129875077
Methyl 2-(1-benzoyloxy-2-methylpropyl)-1,3-thiazole-4-carboxylate
CID 12991953
3-Benzyloxycarbonylmethyl-4-methyl-thiazol-3-ium bromide
CID 17747003
Benzyl 2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate
CID 17747004
Ethyl 4-[(2-fluorobenzoyl)oxymethyl]-1,3-thiazole-2-carboxylate
CID 40150769
2-(4-Methyl-1,3-thiazol-5-yl)ethyl benzoate
CID 1549711
Benzoic acid 4-trifluoromethyl-thiazol-2-ylmethyl ester
CID 97035708
Ethyl 2-(1-benzoyloxyethyl)-1,3-thiazole-4-carboxylate
CID 134971859
[(1S)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethyl] cyclohexanecarboxylate
CID 146169123
[(1R)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethyl] cyclohexanecarboxylate
CID 154707195
1-(4-Fluorophenyl)ethyl 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18285038

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,3-thiazol-3-ium-4-yl)propan-2-yl benzoate?
The IUPAC name of 2-(3-methyl-1,3-thiazol-3-ium-4-yl)propan-2-yl benzoate (CID 45269817) is 2-(3-methyl-1,3-thiazol-3-ium-4-yl)propan-2-yl benzoate.
What is the SMILES notation for 2-(3-methyl-1,3-thiazol-3-ium-4-yl)propan-2-yl benzoate?
The canonical SMILES for 2-(3-methyl-1,3-thiazol-3-ium-4-yl)propan-2-yl benzoate is C[n+]1cscc1C(C)(C)OC(=O)c1ccccc1.
What is the InChIKey of 2-(3-methyl-1,3-thiazol-3-ium-4-yl)propan-2-yl benzoate?
The InChIKey is NTIXVZDILNZTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16NO2S/c1-14(2,12-9-18-10-15(12)3)17-13(16)11-7-5-4-6-8-11/h4-10H,1-3H3/q+1.
What are the key properties of 2-(3-methyl-1,3-thiazol-3-ium-4-yl)propan-2-yl benzoate?
2-(3-methyl-1,3-thiazol-3-ium-4-yl)propan-2-yl benzoate has a molecular weight of 262.35 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,3-thiazol-3-ium-4-yl)propan-2-yl benzoate is sourced from PubChem (CID 45269817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).