[4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate

C20H16N2O3S — CID 4135348

IUPAC[4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3cccs3)cc2)cc1
InChIInChI=1S/C20H16N2O3S/c1-14-4-8-16(9-5-14)20(24)25-17-10-6-15(7-11-17)13-21-22-19(23)18-3-2-12-26-18/h2-13H,1H3,(H,22,23)
InChIKeyJXVDLNIGENNVEB-UHFFFAOYSA-N
MW364.43 g/mol
LogP4.04
Rot. Bonds5

About [4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate

[4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate (PubChem CID 4135348) has the molecular formula C20H16N2O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is [4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
PubChem CID4135348
Molecular FormulaC20H16N2O3S
Molecular Weight364.43 g/mol
Exact Mass364.09
IUPAC Name[4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3cccs3)cc2)cc1
InChIInChI=1S/C20H16N2O3S/c1-14-4-8-16(9-5-14)20(24)25-17-10-6-15(7-11-17)13-21-22-19(23)18-3-2-12-26-18/h2-13H,1H3,(H,22,23)
InChIKeyJXVDLNIGENNVEB-UHFFFAOYSA-N
XLogP4.04
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 54.04
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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Related Compounds

[4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 5083790
[4-[4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl]phenyl] acetate
CID 1177176
[4-[(acetylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 5115377
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 51062016
[4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
CID 3639611
[4-bromo-2-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 3670568
[4-[(E)-[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 110506028
[4-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 6294132
[4-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 110509291
[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 576711
[4-[(E)-[[4-[(4-methylphenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 45054705
[4-[[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 5191656

Frequently Asked Questions

What is the IUPAC name of [4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate (CID 4135348) is [4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3cccs3)cc2)cc1.
What is the InChIKey of [4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate?
The InChIKey is JXVDLNIGENNVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S/c1-14-4-8-16(9-5-14)20(24)25-17-10-6-15(7-11-17)13-21-22-19(23)18-3-2-12-26-18/h2-13H,1H3,(H,22,23).
What are the key properties of [4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate?
[4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate has a molecular weight of 364.43 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 4135348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).