[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate

C20H15BrN2O4S — CID 71951566

IUPAC[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOc1cc(C=NNC(=O)c2cccc(Br)c2)ccc1OC(=O)c1cccs1
InChIInChI=1S/C20H15BrN2O4S/c1-26-17-10-13(7-8-16(17)27-20(25)18-6-3-9-28-18)12-22-23-19(24)14-4-2-5-15(21)11-14/h2-12H,1H3,(H,23,24)
InChIKeyXEHAZYMPLWMIRY-UHFFFAOYSA-N
MW459.32 g/mol
LogP4.50
Rot. Bonds6

About [4-[[(3-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate

[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate (PubChem CID 71951566) has the molecular formula C20H15BrN2O4S and a molecular weight of 459.32 g/mol. Its IUPAC name is [4-[[(3-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
PubChem CID71951566
Molecular FormulaC20H15BrN2O4S
Molecular Weight459.32 g/mol
Exact Mass457.99
IUPAC Name[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOc1cc(C=NNC(=O)c2cccc(Br)c2)ccc1OC(=O)c1cccs1
InChIInChI=1S/C20H15BrN2O4S/c1-26-17-10-13(7-8-16(17)27-20(25)18-6-3-9-28-18)12-22-23-19(24)14-4-2-5-15(21)11-14/h2-12H,1H3,(H,23,24)
InChIKeyXEHAZYMPLWMIRY-UHFFFAOYSA-N
XLogP4.50
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.32
LogP ≤ 54.50
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-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate
CID 171985527
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 51061927
[4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6910086
[2-methoxy-4-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] pyridine-4-carboxylate
CID 9211835
3-[(2Z)-2-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]hydrazinyl]benzoate
CID 7786687
3-[(3-bromobenzoyl)amino]-N-[(3,4-dimethoxyphenyl)methylideneamino]benzamide
CID 171135912
[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 5236824
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 4589860
[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 3128061
[2-methoxy-4-[(E)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 45054704
[4-[(E)-(tert-butylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6901439
[2-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 5146529

Frequently Asked Questions

What is the IUPAC name of [4-[[(3-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[[(3-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate (CID 71951566) is [4-[[(3-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[[(3-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[[(3-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate is COc1cc(C=NNC(=O)c2cccc(Br)c2)ccc1OC(=O)c1cccs1.
What is the InChIKey of [4-[[(3-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The InChIKey is XEHAZYMPLWMIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O4S/c1-26-17-10-13(7-8-16(17)27-20(25)18-6-3-9-28-18)12-22-23-19(24)14-4-2-5-15(21)11-14/h2-12H,1H3,(H,23,24).
What are the key properties of [4-[[(3-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate?
[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate has a molecular weight of 459.32 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate is sourced from PubChem (CID 71951566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).