2-phenylmethoxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone

C12H13NO2S2 — CID 13289317

IUPAC2-phenylmethoxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone
SMILESO=C(COCc1ccccc1)N1CCSC1=S
InChIInChI=1S/C12H13NO2S2/c14-11(13-6-7-17-12(13)16)9-15-8-10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyIXLHEGXRGRQHET-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.06
Rot. Bonds4

About 2-phenylmethoxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone

2-phenylmethoxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone (PubChem CID 13289317) has the molecular formula C12H13NO2S2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 2-phenylmethoxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone.

Molecular Properties

Compound Name2-phenylmethoxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone
PubChem CID13289317
Molecular FormulaC12H13NO2S2
Molecular Weight267.37 g/mol
Exact Mass267.04
IUPAC Name2-phenylmethoxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone
SMILESO=C(COCc1ccccc1)N1CCSC1=S
InChIInChI=1S/C12H13NO2S2/c14-11(13-6-7-17-12(13)16)9-15-8-10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyIXLHEGXRGRQHET-UHFFFAOYSA-N
XLogP2.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-oxo-7-phenylmethoxyheptan-2-yl] 2-sulfanylidene-1,3-thiazolidine-3-carboxylate
CID 139685184
1-[(4R)-4-ethyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylmethoxyethanone
CID 131844966
1-(azepan-1-yl)-2-phenylmethoxyethanone
CID 60646013
1-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbothioyl)pyridin-2-one
CID 88864804
1-[7-(1,1,1,3,3,3-hexafluoro-2-nitrosopropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-phenylmethoxyethanone
CID 143449704
benzyl 2-oxo-1,3-thiazolidine-3-carboxylate
CID 86013885
1-(4-hydroxypiperidin-1-yl)-2-phenylmethoxyethanone
CID 43416001
2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethoxy]acetic acid
CID 61328223
1-[3-(2-methylphenyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-phenylmethoxyethanone
CID 42694978
[2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)phenyl]methyl benzoate
CID 176762017
(3R)-1,3-dimethyl-4-(2-phenylmethoxyacetyl)piperazin-2-one
CID 95197684
2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]oxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone
CID 71503409

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone?
The IUPAC name of 2-phenylmethoxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone (CID 13289317) is 2-phenylmethoxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone.
What is the SMILES notation for 2-phenylmethoxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone?
The canonical SMILES for 2-phenylmethoxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone is O=C(COCc1ccccc1)N1CCSC1=S.
What is the InChIKey of 2-phenylmethoxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone?
The InChIKey is IXLHEGXRGRQHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S2/c14-11(13-6-7-17-12(13)16)9-15-8-10-4-2-1-3-5-10/h1-5H,6-9H2.
What are the key properties of 2-phenylmethoxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone?
2-phenylmethoxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone has a molecular weight of 267.37 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone is sourced from PubChem (CID 13289317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).