[4-[[(5-bromofuran-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

C21H12BrClN2O4S — CID 4670241

IUPAC[4-[[(5-bromofuran-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(NN=Cc1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1)c1ccc(Br)o1
InChIInChI=1S/C21H12BrClN2O4S/c22-17-10-9-15(29-17)20(26)25-24-11-12-5-7-13(8-6-12)28-21(27)19-18(23)14-3-1-2-4-16(14)30-19/h1-11H,(H,25,26)
InChIKeyMFTQKCZLMRHCOS-UHFFFAOYSA-N
MW503.76 g/mol
LogP5.89
Rot. Bonds5

About [4-[[(5-bromofuran-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

[4-[[(5-bromofuran-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 4670241) has the molecular formula C21H12BrClN2O4S and a molecular weight of 503.76 g/mol. Its IUPAC name is [4-[[(5-bromofuran-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[[(5-bromofuran-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID4670241
Molecular FormulaC21H12BrClN2O4S
Molecular Weight503.76 g/mol
Exact Mass501.94
IUPAC Name[4-[[(5-bromofuran-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(NN=Cc1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1)c1ccc(Br)o1
InChIInChI=1S/C21H12BrClN2O4S/c22-17-10-9-15(29-17)20(26)25-24-11-12-5-7-13(8-6-12)28-21(27)19-18(23)14-3-1-2-4-16(14)30-19/h1-11H,(H,25,26)
InChIKeyMFTQKCZLMRHCOS-UHFFFAOYSA-N
XLogP5.89
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.76
LogP ≤ 55.89
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-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6047839
[4-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2247457
[4-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4192469
[4-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6076614
[4-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5237117
[4-[(Z)-[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6296924
[3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6187059
3-chloro-N-[(4-methoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 968649
[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 51060643
[4-[(Z)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6041898
[3-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4063809
[3-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4156687

Frequently Asked Questions

What is the IUPAC name of [4-[[(5-bromofuran-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [4-[[(5-bromofuran-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 4670241) is [4-[[(5-bromofuran-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [4-[[(5-bromofuran-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [4-[[(5-bromofuran-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is O=C(NN=Cc1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1)c1ccc(Br)o1.
What is the InChIKey of [4-[[(5-bromofuran-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is MFTQKCZLMRHCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrClN2O4S/c22-17-10-9-15(29-17)20(26)25-24-11-12-5-7-13(8-6-12)28-21(27)19-18(23)14-3-1-2-4-16(14)30-19/h1-11H,(H,25,26).
What are the key properties of [4-[[(5-bromofuran-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
[4-[[(5-bromofuran-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 503.76 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5-bromofuran-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 4670241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).