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

C23H14Cl2N2O3S — CID 6076614

IUPAC[4-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C(Oc1ccc(/C=N\NC(=O)c2sc3ccccc3c2Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H14Cl2N2O3S/c24-16-9-7-15(8-10-16)23(29)30-17-11-5-14(6-12-17)13-26-27-22(28)21-20(25)18-3-1-2-4-19(18)31-21/h1-13H,(H,27,28)/b26-13-
InChIKeyDUGZTONNVCUEJY-ZMFRSBBQSA-N
MW469.35 g/mol
LogP6.19
Rot. Bonds5

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

[4-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 6076614) has the molecular formula C23H14Cl2N2O3S and a molecular weight of 469.35 g/mol. Its IUPAC name is [4-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID6076614
Molecular FormulaC23H14Cl2N2O3S
Molecular Weight469.35 g/mol
Exact Mass468.01
IUPAC Name[4-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C(Oc1ccc(/C=N\NC(=O)c2sc3ccccc3c2Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H14Cl2N2O3S/c24-16-9-7-15(8-10-16)23(29)30-17-11-5-14(6-12-17)13-26-27-22(28)21-20(25)18-3-1-2-4-19(18)31-21/h1-13H,(H,27,28)/b26-13-
InChIKeyDUGZTONNVCUEJY-ZMFRSBBQSA-N
XLogP6.19
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.35
LogP ≤ 56.19
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-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4192469
[4-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5237117
[4-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2247457
3-chloro-N-[(4-methoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 968649
[4-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6047839
[3-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4156687
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
[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
[4-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 40963720

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [4-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 6076614) is [4-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is O=C(Oc1ccc(/C=N\NC(=O)c2sc3ccccc3c2Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [4-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is DUGZTONNVCUEJY-ZMFRSBBQSA-N. The full InChI is InChI=1S/C23H14Cl2N2O3S/c24-16-9-7-15(8-10-16)23(29)30-17-11-5-14(6-12-17)13-26-27-22(28)21-20(25)18-3-1-2-4-19(18)31-21/h1-13H,(H,27,28)/b26-13-.
What are the key properties of [4-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[4-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 469.35 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 6076614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).