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

C19H15NO4S2 — CID 3876986

IUPACmethyl 4-[[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(C=C3SC(=S)NC3=O)cc2)cc1
InChIInChI=1S/C19H15NO4S2/c1-23-18(22)14-6-2-13(3-7-14)11-24-15-8-4-12(5-9-15)10-16-17(21)20-19(25)26-16/h2-10H,11H2,1H3,(H,20,21,25)
InChIKeyHDRHPWREDHFVBT-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.54
Rot. Bonds5

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

methyl 4-[[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate (PubChem CID 3876986) has the molecular formula C19H15NO4S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is methyl 4-[[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
PubChem CID3876986
Molecular FormulaC19H15NO4S2
Molecular Weight385.47 g/mol
Exact Mass385.04
IUPAC Namemethyl 4-[[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(C=C3SC(=S)NC3=O)cc2)cc1
InChIInChI=1S/C19H15NO4S2/c1-23-18(22)14-6-2-13(3-7-14)11-24-15-8-4-12(5-9-15)10-16-17(21)20-19(25)26-16/h2-10H,11H2,1H3,(H,20,21,25)
InChIKeyHDRHPWREDHFVBT-UHFFFAOYSA-N
XLogP3.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 4-[[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 2407179
(5Z)-5-[[4-[[4-(2-methylpropoxy)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87614508
methyl 4-[[4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoate
CID 6250967
methyl 4-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 3315900
5-[[4-[(4-pentylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 173120459
(5Z)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 21191198
(5E)-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2277906
(5E)-5-[[3-[[4-(methoxyamino)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 146231606
(5E)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1271002
(5E)-5-[[4-(2-hydroxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 121003270
methyl 4-[4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 3451264
[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
CID 3521372

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate (CID 3876986) is methyl 4-[[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(C=C3SC(=S)NC3=O)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate?
The InChIKey is HDRHPWREDHFVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4S2/c1-23-18(22)14-6-2-13(3-7-14)11-24-15-8-4-12(5-9-15)10-16-17(21)20-19(25)26-16/h2-10H,11H2,1H3,(H,20,21,25).
What are the key properties of methyl 4-[[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate?
methyl 4-[[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate has a molecular weight of 385.47 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 3876986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).