[4-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate

C23H15ClN2O3S — CID 4192469

IUPAC[4-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(Oc1ccc(C=NNC(=O)c2sc3ccccc3c2Cl)cc1)c1ccccc1
InChIInChI=1S/C23H15ClN2O3S/c24-20-18-8-4-5-9-19(18)30-21(20)22(27)26-25-14-15-10-12-17(13-11-15)29-23(28)16-6-2-1-3-7-16/h1-14H,(H,26,27)
InChIKeyBIZWLDOSQOCECM-UHFFFAOYSA-N
MW434.90 g/mol
LogP5.54
Rot. Bonds5

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

[4-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 4192469) has the molecular formula C23H15ClN2O3S and a molecular weight of 434.90 g/mol. Its IUPAC name is [4-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
PubChem CID4192469
Molecular FormulaC23H15ClN2O3S
Molecular Weight434.90 g/mol
Exact Mass434.05
IUPAC Name[4-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(Oc1ccc(C=NNC(=O)c2sc3ccccc3c2Cl)cc1)c1ccccc1
InChIInChI=1S/C23H15ClN2O3S/c24-20-18-8-4-5-9-19(18)30-21(20)22(27)26-25-14-15-10-12-17(13-11-15)29-23(28)16-6-2-1-3-7-16/h1-14H,(H,26,27)
InChIKeyBIZWLDOSQOCECM-UHFFFAOYSA-N
XLogP5.54
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.90
LogP ≤ 55.54
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-[(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
3-chloro-N-[(4-methoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 968649
[4-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2247457
[4-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6047839
3-chloro-N-[(4-ethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 4689415
3-chloro-N-[(4-prop-2-enoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 3609377
[4-[[(5-bromofuran-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4670241
[2-[(benzoylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4522801
[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 51060643
3-chloro-N-[(3,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 899677
[4-[(Z)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6041898

Frequently Asked Questions

What is the IUPAC name of [4-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [4-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate (CID 4192469) is [4-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [4-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [4-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate is O=C(Oc1ccc(C=NNC(=O)c2sc3ccccc3c2Cl)cc1)c1ccccc1.
What is the InChIKey of [4-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is BIZWLDOSQOCECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O3S/c24-20-18-8-4-5-9-19(18)30-21(20)22(27)26-25-14-15-10-12-17(13-11-15)29-23(28)16-6-2-1-3-7-16/h1-14H,(H,26,27).
What are the key properties of [4-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate?
[4-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 434.90 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 4192469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).