(2Z)-2-[(E)-[2-[(4-fluorocyclohexa-1,5-dien-1-yl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C17H16FN3O2S — CID 135421176

IUPAC(2Z)-2-[(E)-[2-[(4-fluorocyclohexa-1,5-dien-1-yl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1CS/C(=N\N=C\c2ccccc2OCC2=CCC(F)C=C2)N1
InChIInChI=1S/C17H16FN3O2S/c18-14-7-5-12(6-8-14)10-23-15-4-2-1-3-13(15)9-19-21-17-20-16(22)11-24-17/h1-7,9,14H,8,10-11H2,(H,20,21,22)/b19-9+
InChIKeyQPJSRRDJNPDABQ-DJKKODMXSA-N
MW345.40 g/mol
LogP2.84
Rot. Bonds5

About (2Z)-2-[(E)-[2-[(4-fluorocyclohexa-1,5-dien-1-yl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2Z)-2-[(E)-[2-[(4-fluorocyclohexa-1,5-dien-1-yl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135421176) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is (2Z)-2-[(E)-[2-[(4-fluorocyclohexa-1,5-dien-1-yl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-2-[(E)-[2-[(4-fluorocyclohexa-1,5-dien-1-yl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135421176
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Name(2Z)-2-[(E)-[2-[(4-fluorocyclohexa-1,5-dien-1-yl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1CS/C(=N\N=C\c2ccccc2OCC2=CCC(F)C=C2)N1
InChIInChI=1S/C17H16FN3O2S/c18-14-7-5-12(6-8-14)10-23-15-4-2-1-3-13(15)9-19-21-17-20-16(22)11-24-17/h1-7,9,14H,8,10-11H2,(H,20,21,22)/b19-9+
InChIKeyQPJSRRDJNPDABQ-DJKKODMXSA-N
XLogP2.84
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(E)-[2-[(4-fluorocyclohexa-1,5-dien-1-yl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-2-[(E)-[2-[(4-fluorocyclohexa-1,5-dien-1-yl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135421176) is (2Z)-2-[(E)-[2-[(4-fluorocyclohexa-1,5-dien-1-yl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-2-[(E)-[2-[(4-fluorocyclohexa-1,5-dien-1-yl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-2-[(E)-[2-[(4-fluorocyclohexa-1,5-dien-1-yl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is O=C1CS/C(=N\N=C\c2ccccc2OCC2=CCC(F)C=C2)N1.
What is the InChIKey of (2Z)-2-[(E)-[2-[(4-fluorocyclohexa-1,5-dien-1-yl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is QPJSRRDJNPDABQ-DJKKODMXSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c18-14-7-5-12(6-8-14)10-23-15-4-2-1-3-13(15)9-19-21-17-20-16(22)11-24-17/h1-7,9,14H,8,10-11H2,(H,20,21,22)/b19-9+.
What are the key properties of (2Z)-2-[(E)-[2-[(4-fluorocyclohexa-1,5-dien-1-yl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2Z)-2-[(E)-[2-[(4-fluorocyclohexa-1,5-dien-1-yl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 345.40 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(E)-[2-[(4-fluorocyclohexa-1,5-dien-1-yl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135421176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).