[4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

C24H17BrN2O4S — CID 5109291

IUPAC[4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESO=C(COc1ccc2ccccc2c1Br)NN=Cc1ccc(OC(=O)c2cccs2)cc1
InChIInChI=1S/C24H17BrN2O4S/c25-23-19-5-2-1-4-17(19)9-12-20(23)30-15-22(28)27-26-14-16-7-10-18(11-8-16)31-24(29)21-6-3-13-32-21/h1-14H,15H2,(H,27,28)
InChIKeyHTFTWUHLTOTZLM-UHFFFAOYSA-N
MW509.38 g/mol
LogP5.41
Rot. Bonds7

About [4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

[4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (PubChem CID 5109291) has the molecular formula C24H17BrN2O4S and a molecular weight of 509.38 g/mol. Its IUPAC name is [4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
PubChem CID5109291
Molecular FormulaC24H17BrN2O4S
Molecular Weight509.38 g/mol
Exact Mass508.01
IUPAC Name[4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESO=C(COc1ccc2ccccc2c1Br)NN=Cc1ccc(OC(=O)c2cccs2)cc1
InChIInChI=1S/C24H17BrN2O4S/c25-23-19-5-2-1-4-17(19)9-12-20(23)30-15-22(28)27-26-14-16-7-10-18(11-8-16)31-24(29)21-6-3-13-32-21/h1-14H,15H2,(H,27,28)
InChIKeyHTFTWUHLTOTZLM-UHFFFAOYSA-N
XLogP5.41
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.38
LogP ≤ 55.41
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

[4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 5108375
[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 4077360
[4-[(Z)-[[2-(4-ethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6272283
2-(1-bromonaphthalen-2-yl)oxy-N-[[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 4633368
2-(1-bromonaphthalen-2-yl)oxy-N-[(4-nitrophenyl)methylideneamino]acetamide
CID 4633369
[4-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 71951686
[4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 4197800
2-(1,6-dibromonaphthalen-2-yl)oxy-N-[[4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 3358158
[3-[(Z)-[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 5453726
[3-[(Z)-[[2-(2-ethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 28628603
[4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate
CID 45055304
[4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 51060241

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (CID 5109291) is [4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is O=C(COc1ccc2ccccc2c1Br)NN=Cc1ccc(OC(=O)c2cccs2)cc1.
What is the InChIKey of [4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is HTFTWUHLTOTZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN2O4S/c25-23-19-5-2-1-4-17(19)9-12-20(23)30-15-22(28)27-26-14-16-7-10-18(11-8-16)31-24(29)21-6-3-13-32-21/h1-14H,15H2,(H,27,28).
What are the key properties of [4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
[4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 509.38 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 5109291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).