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

C19H13BrN2O3S — CID 5083790

IUPAC[4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
SMILESO=C(Oc1ccc(C=NNC(=O)c2cccs2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C19H13BrN2O3S/c20-15-7-5-14(6-8-15)19(24)25-16-9-3-13(4-10-16)12-21-22-18(23)17-2-1-11-26-17/h1-12H,(H,22,23)
InChIKeyAVTFILSOUCAHHR-UHFFFAOYSA-N
MW429.30 g/mol
LogP4.49
Rot. Bonds5

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

[4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate (PubChem CID 5083790) has the molecular formula C19H13BrN2O3S and a molecular weight of 429.30 g/mol. Its IUPAC name is [4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
PubChem CID5083790
Molecular FormulaC19H13BrN2O3S
Molecular Weight429.30 g/mol
Exact Mass427.98
IUPAC Name[4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
SMILESO=C(Oc1ccc(C=NNC(=O)c2cccs2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C19H13BrN2O3S/c20-15-7-5-14(6-8-15)19(24)25-16-9-3-13(4-10-16)12-21-22-18(23)17-2-1-11-26-17/h1-12H,(H,22,23)
InChIKeyAVTFILSOUCAHHR-UHFFFAOYSA-N
XLogP4.49
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 54.49
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-methylbenzoate
CID 4135348
[4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
CID 3639611
[4-[(acetylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 4148023
[4-[4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl]phenyl] acetate
CID 1177176
[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 4071128
[4-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 110509291
[4-bromo-2-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 3670568
[4-[(Z)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5437491
[4-[[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5050842
[4-[(E)-[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 110506028
[4-[(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] thiophene-2-carboxylate
CID 1356844
[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6002745

Frequently Asked Questions

What is the IUPAC name of [4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate (CID 5083790) is [4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate is O=C(Oc1ccc(C=NNC(=O)c2cccs2)cc1)c1ccc(Br)cc1.
What is the InChIKey of [4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate?
The InChIKey is AVTFILSOUCAHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN2O3S/c20-15-7-5-14(6-8-15)19(24)25-16-9-3-13(4-10-16)12-21-22-18(23)17-2-1-11-26-17/h1-12H,(H,22,23).
What are the key properties of [4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate?
[4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate has a molecular weight of 429.30 g/mol, XLogP of 4.49, 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-bromobenzoate is sourced from PubChem (CID 5083790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).