3-[(2Z)-2-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]hydrazinyl]benzoate

C20H15N2O5S- — CID 7786687

IUPAC3-[(2Z)-2-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]hydrazinyl]benzoate
SMILESCOc1cc(/C=N\Nc2cccc(C(=O)[O-])c2)ccc1OC(=O)c1cccs1
InChIInChI=1S/C20H16N2O5S/c1-26-17-10-13(7-8-16(17)27-20(25)18-6-3-9-28-18)12-21-22-15-5-2-4-14(11-15)19(23)24/h2-12,22H,1H3,(H,23,24)/p-1/b21-12-
InChIKeyPPXHCOPWYXMNNN-MTJSOVHGSA-M
MW395.42 g/mol
LogP2.79
Rot. Bonds7

About 3-[(2Z)-2-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]hydrazinyl]benzoate

3-[(2Z)-2-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]hydrazinyl]benzoate (PubChem CID 7786687) has the molecular formula C20H15N2O5S- and a molecular weight of 395.42 g/mol. Its IUPAC name is 3-[(2Z)-2-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]hydrazinyl]benzoate.

Molecular Properties

Compound Name3-[(2Z)-2-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]hydrazinyl]benzoate
PubChem CID7786687
Molecular FormulaC20H15N2O5S-
Molecular Weight395.42 g/mol
Exact Mass395.07
IUPAC Name3-[(2Z)-2-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]hydrazinyl]benzoate
SMILESCOc1cc(/C=N\Nc2cccc(C(=O)[O-])c2)ccc1OC(=O)c1cccs1
InChIInChI=1S/C20H16N2O5S/c1-26-17-10-13(7-8-16(17)27-20(25)18-6-3-9-28-18)12-21-22-15-5-2-4-14(11-15)19(23)24/h2-12,22H,1H3,(H,23,24)/p-1/b21-12-
InChIKeyPPXHCOPWYXMNNN-MTJSOVHGSA-M
XLogP2.79
TPSA100.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[4-[[(4-chlorophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 4071747
[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 71951566
[4-[(E)-(tert-butylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6901439
[4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6910086
[4-[(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2692698
[2-methoxy-4-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate
CID 171985527
[2-methoxy-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 135576667
[4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 41145124
[2-methoxy-4-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] pyridine-4-carboxylate
CID 9211835
[2-methoxy-4-[[(4-methylphenyl)hydrazinylidene]methyl]phenyl] benzoate
CID 110840980
[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 3128061
[4-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 19659454

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]hydrazinyl]benzoate?
The IUPAC name of 3-[(2Z)-2-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]hydrazinyl]benzoate (CID 7786687) is 3-[(2Z)-2-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]hydrazinyl]benzoate.
What is the SMILES notation for 3-[(2Z)-2-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]hydrazinyl]benzoate?
The canonical SMILES for 3-[(2Z)-2-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]hydrazinyl]benzoate is COc1cc(/C=N\Nc2cccc(C(=O)[O-])c2)ccc1OC(=O)c1cccs1.
What is the InChIKey of 3-[(2Z)-2-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]hydrazinyl]benzoate?
The InChIKey is PPXHCOPWYXMNNN-MTJSOVHGSA-M. The full InChI is InChI=1S/C20H16N2O5S/c1-26-17-10-13(7-8-16(17)27-20(25)18-6-3-9-28-18)12-21-22-15-5-2-4-14(11-15)19(23)24/h2-12,22H,1H3,(H,23,24)/p-1/b21-12-.
What are the key properties of 3-[(2Z)-2-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]hydrazinyl]benzoate?
3-[(2Z)-2-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]hydrazinyl]benzoate has a molecular weight of 395.42 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]hydrazinyl]benzoate is sourced from PubChem (CID 7786687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).