methyl 2-[2-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]acetate

C13H13NO2S2 — CID 113314363

IUPACmethyl 2-[2-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CSc1nccs1
InChIInChI=1S/C13H13NO2S2/c1-16-12(15)8-10-4-2-3-5-11(10)9-18-13-14-6-7-17-13/h2-7H,8-9H2,1H3
InChIKeyKWLVBIJKYHLXRU-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.15
Rot. Bonds5

About methyl 2-[2-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]acetate

methyl 2-[2-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]acetate (PubChem CID 113314363) has the molecular formula C13H13NO2S2 and a molecular weight of 279.39 g/mol. Its IUPAC name is methyl 2-[2-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]acetate
PubChem CID113314363
Molecular FormulaC13H13NO2S2
Molecular Weight279.39 g/mol
Exact Mass279.04
IUPAC Namemethyl 2-[2-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CSc1nccs1
InChIInChI=1S/C13H13NO2S2/c1-16-12(15)8-10-4-2-3-5-11(10)9-18-13-14-6-7-17-13/h2-7H,8-9H2,1H3
InChIKeyKWLVBIJKYHLXRU-UHFFFAOYSA-N
XLogP3.15
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

2-(3-(2-Thiazolylthio)phenyl)propionic acid
CID 20364693
5-Fluoro-2-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid
CID 55170589
1-(4-Fluorophenyl)-3-(1,3-thiazol-2-ylsulfanyl)propan-2-one
CID 61218184
1-(2-Fluorophenyl)-3-(1,3-thiazol-2-ylsulfanyl)propan-2-one
CID 61220274
Methyl 2-(4-fluorophenyl)-2-(1,3-thiazol-2-ylsulfanyl)acetate
CID 72010786
Methyl 2-(2,5-difluorophenyl)-2-(1,3-thiazol-2-yl)acetate
CID 84431301
Methyl 2-(3,4-difluorophenyl)-2-(1,3-thiazol-2-yl)acetate
CID 84431302
Methyl 2-(4-fluorophenyl)-2-(1,3-thiazol-2-yl)acetate
CID 84432031
Methyl 2-(4-fluoro-3-methylphenyl)-2-(1,3-thiazol-2-yl)acetate
CID 84432901
methyl (2R)-2-(4-fluorophenyl)-2-(1,3-thiazol-2-ylsulfanyl)acetate
CID 97562151
methyl (2S)-2-(4-fluorophenyl)-2-(1,3-thiazol-2-ylsulfanyl)acetate
CID 97562152
Methyl 2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 103749682

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]acetate?
The IUPAC name of methyl 2-[2-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]acetate (CID 113314363) is methyl 2-[2-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[2-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]acetate is COC(=O)Cc1ccccc1CSc1nccs1.
What is the InChIKey of methyl 2-[2-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]acetate?
The InChIKey is KWLVBIJKYHLXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S2/c1-16-12(15)8-10-4-2-3-5-11(10)9-18-13-14-6-7-17-13/h2-7H,8-9H2,1H3.
What are the key properties of methyl 2-[2-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]acetate?
methyl 2-[2-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]acetate has a molecular weight of 279.39 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]acetate is sourced from PubChem (CID 113314363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).