[2-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

C23H15ClN2O4S — CID 6896262

IUPAC[2-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl)c1ccc(O)cc1
InChIInChI=1S/C23H15ClN2O4S/c24-20-17-6-2-4-8-19(17)31-21(20)23(29)30-18-7-3-1-5-15(18)13-25-26-22(28)14-9-11-16(27)12-10-14/h1-13,27H,(H,26,28)/b25-13+
InChIKeySMTFJIRLWKLCIA-DHRITJCHSA-N
MW450.90 g/mol
LogP5.24
Rot. Bonds5

About [2-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

[2-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 6896262) has the molecular formula C23H15ClN2O4S and a molecular weight of 450.90 g/mol. Its IUPAC name is [2-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID6896262
Molecular FormulaC23H15ClN2O4S
Molecular Weight450.90 g/mol
Exact Mass450.04
IUPAC Name[2-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl)c1ccc(O)cc1
InChIInChI=1S/C23H15ClN2O4S/c24-20-17-6-2-4-8-19(17)31-21(20)23(29)30-18-7-3-1-5-15(18)13-25-26-22(28)14-9-11-16(27)12-10-14/h1-13,27H,(H,26,28)/b25-13+
InChIKeySMTFJIRLWKLCIA-DHRITJCHSA-N
XLogP5.24
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.90
LogP ≤ 55.24
H-Bond Donors ≤ 52
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-[(benzoylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4522801
[2-[(Z)-[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6266783
[4-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2247457
[2-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 44722053
[2-[(Z)-[[4-[(4-chlorophenoxy)methyl]benzoyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6265408
[2-[[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3270219
[2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4188098
[2-[(Z)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6265286
[2-[(Z)-[[2-[(4-butoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6031521
[2-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 5014203
[3-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4156687
[2-[[2-(4-bromophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3586486

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 6896262) is [2-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is O=C(N/N=C/c1ccccc1OC(=O)c1sc2ccccc2c1Cl)c1ccc(O)cc1.
What is the InChIKey of [2-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is SMTFJIRLWKLCIA-DHRITJCHSA-N. The full InChI is InChI=1S/C23H15ClN2O4S/c24-20-17-6-2-4-8-19(17)31-21(20)23(29)30-18-7-3-1-5-15(18)13-25-26-22(28)14-9-11-16(27)12-10-14/h1-13,27H,(H,26,28)/b25-13+.
What are the key properties of [2-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 450.90 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 6896262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).