(5Z)-5-[[3-ethoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C16H15N3O5S2 — CID 2264879

IUPAC(5Z)-5-[[3-ethoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\SC(=S)NC2=O)ccc1OCc1c(C)no[n+]1[O-]
InChIInChI=1S/C16H15N3O5S2/c1-3-22-13-6-10(7-14-15(20)17-16(25)26-14)4-5-12(13)23-8-11-9(2)18-24-19(11)21/h4-7H,3,8H2,1-2H3,(H,17,20,25)/b14-7-
InChIKeyCZAKWAFMTNOZOC-AUWJEWJLSA-N
MW393.45 g/mol
LogP2.08
Rot. Bonds6

About (5Z)-5-[[3-ethoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-ethoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2264879) has the molecular formula C16H15N3O5S2 and a molecular weight of 393.45 g/mol. Its IUPAC name is (5Z)-5-[[3-ethoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-ethoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2264879
Molecular FormulaC16H15N3O5S2
Molecular Weight393.45 g/mol
Exact Mass393.05
IUPAC Name(5Z)-5-[[3-ethoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\SC(=S)NC2=O)ccc1OCc1c(C)no[n+]1[O-]
InChIInChI=1S/C16H15N3O5S2/c1-3-22-13-6-10(7-14-15(20)17-16(25)26-14)4-5-12(13)23-8-11-9(2)18-24-19(11)21/h4-7H,3,8H2,1-2H3,(H,17,20,25)/b14-7-
InChIKeyCZAKWAFMTNOZOC-AUWJEWJLSA-N
XLogP2.08
TPSA100.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-ethoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-ethoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2264879) is (5Z)-5-[[3-ethoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-ethoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-ethoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\SC(=S)NC2=O)ccc1OCc1c(C)no[n+]1[O-].
What is the InChIKey of (5Z)-5-[[3-ethoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CZAKWAFMTNOZOC-AUWJEWJLSA-N. The full InChI is InChI=1S/C16H15N3O5S2/c1-3-22-13-6-10(7-14-15(20)17-16(25)26-14)4-5-12(13)23-8-11-9(2)18-24-19(11)21/h4-7H,3,8H2,1-2H3,(H,17,20,25)/b14-7-.
What are the key properties of (5Z)-5-[[3-ethoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[3-ethoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 393.45 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-ethoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2264879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).