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

C14H16INO2S — CID 73350399

IUPAC2-(3-methyl-1,3-thiazol-3-ium-4-yl)propan-2-yl benzoate iodide
SMILESC[n+]1cscc1C(C)(C)OC(=O)c1ccccc1.[I-]
InChIInChI=1S/C14H16NO2S.HI/c1-14(2,12-9-18-10-15(12)3)17-13(16)11-7-5-4-6-8-11;/h4-10H,1-3H3;1H/q+1;/p-1
InChIKeyAFPOWIUSPRHFQA-UHFFFAOYSA-M
MW389.26 g/mol
LogP-0.33
Rot. Bonds3

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

2-(3-methyl-1,3-thiazol-3-ium-4-yl)propan-2-yl benzoate iodide (PubChem CID 73350399) has the molecular formula C14H16INO2S and a molecular weight of 389.26 g/mol. Its IUPAC name is 2-(3-methyl-1,3-thiazol-3-ium-4-yl)propan-2-yl benzoate iodide.

Molecular Properties

Compound Name2-(3-methyl-1,3-thiazol-3-ium-4-yl)propan-2-yl benzoate iodide
PubChem CID73350399
Molecular FormulaC14H16INO2S
Molecular Weight389.26 g/mol
Exact Mass388.99
IUPAC Name2-(3-methyl-1,3-thiazol-3-ium-4-yl)propan-2-yl benzoate iodide
SMILESC[n+]1cscc1C(C)(C)OC(=O)c1ccccc1.[I-]
InChIInChI=1S/C14H16NO2S.HI/c1-14(2,12-9-18-10-15(12)3)17-13(16)11-7-5-4-6-8-11;/h4-10H,1-3H3;1H/q+1;/p-1
InChIKeyAFPOWIUSPRHFQA-UHFFFAOYSA-M
XLogP-0.33
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.26
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

2-(3-Methyl-1,3-thiazol-3-ium-4-yl)propan-2-yl benzoate
CID 45269817
Methyl 2-(1-benzoyloxy-2-methylpropyl)-1,3-thiazole-4-carboxylate
CID 12991953
Benzyl 2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate
CID 17747004
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
(2-Ethyl-1,3-thiazol-4-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate
CID 55562494
(2-Ethyl-1,3-thiazol-4-yl)methyl 4-(trifluoromethyl)benzoate
CID 60380543
(4-Methyl-1,3-thiazol-2-yl)methyl 4-fluorobenzoate
CID 71987475
(4-Methyl-1,3-thiazol-2-yl)methyl 3,4-difluorobenzoate
CID 71987483

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,3-thiazol-3-ium-4-yl)propan-2-yl benzoate iodide?
The IUPAC name of 2-(3-methyl-1,3-thiazol-3-ium-4-yl)propan-2-yl benzoate iodide (CID 73350399) is 2-(3-methyl-1,3-thiazol-3-ium-4-yl)propan-2-yl benzoate iodide.
What is the SMILES notation for 2-(3-methyl-1,3-thiazol-3-ium-4-yl)propan-2-yl benzoate iodide?
The canonical SMILES for 2-(3-methyl-1,3-thiazol-3-ium-4-yl)propan-2-yl benzoate iodide is C[n+]1cscc1C(C)(C)OC(=O)c1ccccc1.[I-].
What is the InChIKey of 2-(3-methyl-1,3-thiazol-3-ium-4-yl)propan-2-yl benzoate iodide?
The InChIKey is AFPOWIUSPRHFQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16NO2S.HI/c1-14(2,12-9-18-10-15(12)3)17-13(16)11-7-5-4-6-8-11;/h4-10H,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-(3-methyl-1,3-thiazol-3-ium-4-yl)propan-2-yl benzoate iodide?
2-(3-methyl-1,3-thiazol-3-ium-4-yl)propan-2-yl benzoate iodide has a molecular weight of 389.26 g/mol, XLogP of -0.33, 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 iodide is sourced from PubChem (CID 73350399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).