(5Z)-5-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C20H16N4O3S — CID 155562754

IUPAC(5Z)-5-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(OCc3cn(Cc4ccccc4)nn3)cc2)S1
InChIInChI=1S/C20H16N4O3S/c25-19-18(28-20(26)21-19)10-14-6-8-17(9-7-14)27-13-16-12-24(23-22-16)11-15-4-2-1-3-5-15/h1-10,12H,11,13H2,(H,21,25,26)/b18-10-
InChIKeyGBIPKCKGILNKEW-ZDLGFXPLSA-N
MW392.44 g/mol
LogP3.23
Rot. Bonds6

About (5Z)-5-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 155562754) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is (5Z)-5-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID155562754
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC Name(5Z)-5-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(OCc3cn(Cc4ccccc4)nn3)cc2)S1
InChIInChI=1S/C20H16N4O3S/c25-19-18(28-20(26)21-19)10-14-6-8-17(9-7-14)27-13-16-12-24(23-22-16)11-15-4-2-1-3-5-15/h1-10,12H,11,13H2,(H,21,25,26)/b18-10-
InChIKeyGBIPKCKGILNKEW-ZDLGFXPLSA-N
XLogP3.23
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', '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]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 155562754) is (5Z)-5-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccc(OCc3cn(Cc4ccccc4)nn3)cc2)S1.
What is the InChIKey of (5Z)-5-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is GBIPKCKGILNKEW-ZDLGFXPLSA-N. The full InChI is InChI=1S/C20H16N4O3S/c25-19-18(28-20(26)21-19)10-14-6-8-17(9-7-14)27-13-16-12-24(23-22-16)11-15-4-2-1-3-5-15/h1-10,12H,11,13H2,(H,21,25,26)/b18-10-.
What are the key properties of (5Z)-5-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 392.44 g/mol, XLogP of 3.23, 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]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 155562754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).