2-(3-chlorophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium

C10H11ClNS+ — CID 13425526

IUPAC2-(3-chlorophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium
SMILESC[N+]1=C(c2cccc(Cl)c2)SCC1
InChIInChI=1S/C10H11ClNS/c1-12-5-6-13-10(12)8-3-2-4-9(11)7-8/h2-4,7H,5-6H2,1H3/q+1
InChIKeyZWLLVNZEPANUJY-UHFFFAOYSA-N
MW212.73 g/mol
LogP2.48
Rot. Bonds1

About 2-(3-chlorophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium

2-(3-chlorophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium (PubChem CID 13425526) has the molecular formula C10H11ClNS+ and a molecular weight of 212.73 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium
PubChem CID13425526
Molecular FormulaC10H11ClNS+
Molecular Weight212.73 g/mol
Exact Mass212.03
IUPAC Name2-(3-chlorophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium
SMILESC[N+]1=C(c2cccc(Cl)c2)SCC1
InChIInChI=1S/C10H11ClNS/c1-12-5-6-13-10(12)8-3-2-4-9(11)7-8/h2-4,7H,5-6H2,1H3/q+1
InChIKeyZWLLVNZEPANUJY-UHFFFAOYSA-N
XLogP2.48
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.73
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-2-phenyl-4,5-dihydro-1,3-thiazole
CID 211414
2-(4-Chlorophenyl)-4,5-dihydrothiazole
CID 202677
Thiazole, 4,5-dihydro-2-(2-chlorophenyl)-
CID 206352
[4-(4-Chlorophenyl)-1,3-dithiol-2-ylidene]-diethylazanium
CID 3092493
Thiazole, 4,5-dihydro-2-(3-chlorophenyl)-
CID 206353
N-(2-(Ethylthio)ethyl)-p-chlorobenzylidenimine
CID 52323
Thiazolium, 4,5-dihydro-3-methyl-2-phenyl-, iodide
CID 213651
Thiazole, 4,5-dihydro-2-(3,5-dichlorophenyl)-
CID 3024543
Thiazole, 4,5-dihydro-2-(2-(4-chlorophenyl)ethenyl)-4,4-dimethyl-
CID 6445972
Thiazolium, 4,5-dihydro-2-(4-chlorophenyl)-3-methyl-, iodide
CID 13425515
2-(3-Chlorophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium iodide
CID 13425525
3-Ethyl-2-phenyl-4,5-dihydro-1,3-thiazol-3-ium iodide
CID 13425531

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium?
The IUPAC name of 2-(3-chlorophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium (CID 13425526) is 2-(3-chlorophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium.
What is the SMILES notation for 2-(3-chlorophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium?
The canonical SMILES for 2-(3-chlorophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium is C[N+]1=C(c2cccc(Cl)c2)SCC1.
What is the InChIKey of 2-(3-chlorophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium?
The InChIKey is ZWLLVNZEPANUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClNS/c1-12-5-6-13-10(12)8-3-2-4-9(11)7-8/h2-4,7H,5-6H2,1H3/q+1.
What are the key properties of 2-(3-chlorophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium?
2-(3-chlorophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium has a molecular weight of 212.73 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-methyl-4,5-dihydro-1,3-thiazol-3-ium is sourced from PubChem (CID 13425526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).