[4-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

C19H13FN2O3S — CID 5332668

IUPAC[4-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESO=C(N/N=C/c1ccc(OC(=O)c2cccs2)cc1)c1cccc(F)c1
InChIInChI=1S/C19H13FN2O3S/c20-15-4-1-3-14(11-15)18(23)22-21-12-13-6-8-16(9-7-13)25-19(24)17-5-2-10-26-17/h1-12H,(H,22,23)/b21-12+
InChIKeyQSGQMJVNIWXXLE-CIAFOILYSA-N
MW368.39 g/mol
LogP3.87
Rot. Bonds5

About [4-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

[4-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (PubChem CID 5332668) has the molecular formula C19H13FN2O3S and a molecular weight of 368.39 g/mol. Its IUPAC name is [4-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
PubChem CID5332668
Molecular FormulaC19H13FN2O3S
Molecular Weight368.39 g/mol
Exact Mass368.06
IUPAC Name[4-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESO=C(N/N=C/c1ccc(OC(=O)c2cccs2)cc1)c1cccc(F)c1
InChIInChI=1S/C19H13FN2O3S/c20-15-4-1-3-14(11-15)18(23)22-21-12-13-6-8-16(9-7-13)25-19(24)17-5-2-10-26-17/h1-12H,(H,22,23)/b21-12+
InChIKeyQSGQMJVNIWXXLE-CIAFOILYSA-N
XLogP3.87
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.87
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (CID 5332668) is [4-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is O=C(N/N=C/c1ccc(OC(=O)c2cccs2)cc1)c1cccc(F)c1.
What is the InChIKey of [4-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is QSGQMJVNIWXXLE-CIAFOILYSA-N. The full InChI is InChI=1S/C19H13FN2O3S/c20-15-4-1-3-14(11-15)18(23)22-21-12-13-6-8-16(9-7-13)25-19(24)17-5-2-10-26-17/h1-12H,(H,22,23)/b21-12+.
What are the key properties of [4-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
[4-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 368.39 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 5332668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).