methyl 2-[5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

C11H15NO3S2 — CID 131873631

IUPACmethyl 2-[5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)C(=CC(C)(C)C)SC1=S
InChIInChI=1S/C11H15NO3S2/c1-11(2,3)5-7-9(14)12(10(16)17-7)6-8(13)15-4/h5H,6H2,1-4H3
InChIKeyFUILBUXGHQLAFZ-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.95
Rot. Bonds2

About methyl 2-[5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

methyl 2-[5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (PubChem CID 131873631) has the molecular formula C11H15NO3S2 and a molecular weight of 273.38 g/mol. Its IUPAC name is methyl 2-[5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
PubChem CID131873631
Molecular FormulaC11H15NO3S2
Molecular Weight273.38 g/mol
Exact Mass273.05
IUPAC Namemethyl 2-[5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)C(=CC(C)(C)C)SC1=S
InChIInChI=1S/C11H15NO3S2/c1-11(2,3)5-7-9(14)12(10(16)17-7)6-8(13)15-4/h5H,6H2,1-4H3
InChIKeyFUILBUXGHQLAFZ-UHFFFAOYSA-N
XLogP1.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 2-[5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate with MolForge

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Related Compounds

(5Z)-5-(2,2-dimethylpropylidene)-3-(2-oxo-2-piperidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 14711713
[(5E)-5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate
CID 118000066
methyl 2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1367749
methyl 2-[(5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1384019
methyl 2-[(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1367694
2-[(5Z)-5-ethylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;tungsten
CID 59475930
(5E)-5-ethylidene-3-(2-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126709713
methyl (2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetate
CID 139237263
4-[(Z)-[3-(6-methoxy-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 19195847
methyl 3-[(5E)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19198573
methyl 6-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoate
CID 2851280
propyl 2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 4671110

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of methyl 2-[5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (CID 131873631) is methyl 2-[5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is COC(=O)CN1C(=O)C(=CC(C)(C)C)SC1=S.
What is the InChIKey of methyl 2-[5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The InChIKey is FUILBUXGHQLAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S2/c1-11(2,3)5-7-9(14)12(10(16)17-7)6-8(13)15-4/h5H,6H2,1-4H3.
What are the key properties of methyl 2-[5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
methyl 2-[5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate has a molecular weight of 273.38 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(2,2-dimethylpropylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 131873631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).