[2-methoxy-4-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate

C20H15FN2O4S — CID 171985527

IUPAC[2-methoxy-4-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate
SMILESCOc1cc(/C=N/NC(=O)c2cccs2)ccc1OC(=O)c1cccc(F)c1
InChIInChI=1S/C20H15FN2O4S/c1-26-17-10-13(12-22-23-19(24)18-6-3-9-28-18)7-8-16(17)27-20(25)14-4-2-5-15(21)11-14/h2-12H,1H3,(H,23,24)/b22-12+
InChIKeyHQRXJZKBGVAELL-WSDLNYQXSA-N
MW398.42 g/mol
LogP3.88
Rot. Bonds6

About [2-methoxy-4-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate

[2-methoxy-4-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate (PubChem CID 171985527) has the molecular formula C20H15FN2O4S and a molecular weight of 398.42 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate
PubChem CID171985527
Molecular FormulaC20H15FN2O4S
Molecular Weight398.42 g/mol
Exact Mass398.07
IUPAC Name[2-methoxy-4-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate
SMILESCOc1cc(/C=N/NC(=O)c2cccs2)ccc1OC(=O)c1cccc(F)c1
InChIInChI=1S/C20H15FN2O4S/c1-26-17-10-13(12-22-23-19(24)18-6-3-9-28-18)7-8-16(17)27-20(25)14-4-2-5-15(21)11-14/h2-12H,1H3,(H,23,24)/b22-12+
InChIKeyHQRXJZKBGVAELL-WSDLNYQXSA-N
XLogP3.88
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

[2-methoxy-4-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] pyridine-4-carboxylate
CID 9211835
[2-methoxy-4-[(methoxycarbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate
CID 3350577
[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 71951566
[2-methoxy-4-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
CID 6310668
[4-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
CID 5447050
[4-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
CID 6244570
[4-[[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
CID 5206260
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]thiophene-2-carboxamide
CID 768844
[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 3128061
N-[4-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl]thiophene-2-carboxamide
CID 89394302
[4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6910086
[4-[(E)-(tert-butylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6901439

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate?
The IUPAC name of [2-methoxy-4-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate (CID 171985527) is [2-methoxy-4-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate is COc1cc(/C=N/NC(=O)c2cccs2)ccc1OC(=O)c1cccc(F)c1.
What is the InChIKey of [2-methoxy-4-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate?
The InChIKey is HQRXJZKBGVAELL-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H15FN2O4S/c1-26-17-10-13(12-22-23-19(24)18-6-3-9-28-18)7-8-16(17)27-20(25)14-4-2-5-15(21)11-14/h2-12H,1H3,(H,23,24)/b22-12+.
What are the key properties of [2-methoxy-4-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate?
[2-methoxy-4-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate has a molecular weight of 398.42 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate is sourced from PubChem (CID 171985527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).