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

C20H15BrN2O3S — CID 3670568

IUPAC[4-bromo-2-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2cccs2)cc1
InChIInChI=1S/C20H15BrN2O3S/c1-13-4-6-14(7-5-13)20(25)26-17-9-8-16(21)11-15(17)12-22-23-19(24)18-3-2-10-27-18/h2-12H,1H3,(H,23,24)
InChIKeyWGERORVGNGPMOT-UHFFFAOYSA-N
MW443.32 g/mol
LogP4.80
Rot. Bonds5

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

[4-bromo-2-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate (PubChem CID 3670568) has the molecular formula C20H15BrN2O3S and a molecular weight of 443.32 g/mol. Its IUPAC name is [4-bromo-2-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-bromo-2-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
PubChem CID3670568
Molecular FormulaC20H15BrN2O3S
Molecular Weight443.32 g/mol
Exact Mass442.00
IUPAC Name[4-bromo-2-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2cccs2)cc1
InChIInChI=1S/C20H15BrN2O3S/c1-13-4-6-14(7-5-13)20(25)26-17-9-8-16(21)11-15(17)12-22-23-19(24)18-3-2-10-27-18/h2-12H,1H3,(H,23,24)
InChIKeyWGERORVGNGPMOT-UHFFFAOYSA-N
XLogP4.80
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.32
LogP ≤ 54.80
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-bromo-2-[[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 3428215
[4-bromo-2-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4689967
[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate
CID 6146613
[4-bromo-2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126232771
[4-bromo-2-[(E)-[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 51060688
[4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 4135348
[4-bromo-2-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3742851
2-[4-bromo-2-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenoxy]acetate
CID 7264297
[4-bromo-2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126399933
[4-bromo-2-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 4619201
[4-bromo-2-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 5175869
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
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Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-bromo-2-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate (CID 3670568) is [4-bromo-2-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-bromo-2-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-bromo-2-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2cccs2)cc1.
What is the InChIKey of [4-bromo-2-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate?
The InChIKey is WGERORVGNGPMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O3S/c1-13-4-6-14(7-5-13)20(25)26-17-9-8-16(21)11-15(17)12-22-23-19(24)18-3-2-10-27-18/h2-12H,1H3,(H,23,24).
What are the key properties of [4-bromo-2-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate?
[4-bromo-2-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate has a molecular weight of 443.32 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 3670568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).