(5Z)-5-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H16N4O2S2 — CID 155520540

IUPAC(5Z)-5-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C20H16N4O2S2/c25-19-18(28-20(27)21-19)10-14-6-8-17(9-7-14)26-13-16-12-24(23-22-16)11-15-4-2-1-3-5-15/h1-10,12H,11,13H2,(H,21,25,27)/b18-10-
InChIKeyWVXJNDYRSWNRMD-ZDLGFXPLSA-N
MW408.51 g/mol
LogP3.39
Rot. Bonds6

About (5Z)-5-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 155520540) has the molecular formula C20H16N4O2S2 and a molecular weight of 408.51 g/mol. Its IUPAC name is (5Z)-5-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID155520540
Molecular FormulaC20H16N4O2S2
Molecular Weight408.51 g/mol
Exact Mass408.07
IUPAC Name(5Z)-5-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C20H16N4O2S2/c25-19-18(28-20(27)21-19)10-14-6-8-17(9-7-14)26-13-16-12-24(23-22-16)11-15-4-2-1-3-5-15/h1-10,12H,11,13H2,(H,21,25,27)/b18-10-
InChIKeyWVXJNDYRSWNRMD-ZDLGFXPLSA-N
XLogP3.39
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (5Z)-5-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 155520540) is (5Z)-5-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1.
What is the InChIKey of (5Z)-5-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WVXJNDYRSWNRMD-ZDLGFXPLSA-N. The full InChI is InChI=1S/C20H16N4O2S2/c25-19-18(28-20(27)21-19)10-14-6-8-17(9-7-14)26-13-16-12-24(23-22-16)11-15-4-2-1-3-5-15/h1-10,12H,11,13H2,(H,21,25,27)/b18-10-.
What are the key properties of (5Z)-5-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 408.51 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 155520540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).