methyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate

C12H9NO3S2 — CID 1204563

IUPACmethyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/SC(=S)NC2=O)cc1
InChIInChI=1S/C12H9NO3S2/c1-16-11(15)8-4-2-7(3-5-8)6-9-10(14)13-12(17)18-9/h2-6H,1H3,(H,13,14,17)/b9-6+
InChIKeyJGFXKXPPIIPAFJ-RMKNXTFCSA-N
MW279.34 g/mol
LogP1.96
Rot. Bonds2

About methyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate

methyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate (PubChem CID 1204563) has the molecular formula C12H9NO3S2 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
PubChem CID1204563
Molecular FormulaC12H9NO3S2
Molecular Weight279.34 g/mol
Exact Mass279.00
IUPAC Namemethyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/SC(=S)NC2=O)cc1
InChIInChI=1S/C12H9NO3S2/c1-16-11(15)8-4-2-7(3-5-8)6-9-10(14)13-12(17)18-9/h2-6H,1H3,(H,13,14,17)/b9-6+
InChIKeyJGFXKXPPIIPAFJ-RMKNXTFCSA-N
XLogP1.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.96
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate (CID 1204563) is methyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate is COC(=O)c1ccc(/C=C2/SC(=S)NC2=O)cc1.
What is the InChIKey of methyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The InChIKey is JGFXKXPPIIPAFJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H9NO3S2/c1-16-11(15)8-4-2-7(3-5-8)6-9-10(14)13-12(17)18-9/h2-6H,1H3,(H,13,14,17)/b9-6+.
What are the key properties of methyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate?
methyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate has a molecular weight of 279.34 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate is sourced from PubChem (CID 1204563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).