[4-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate

C21H15Cl2N3O5S — CID 19659454

IUPAC[4-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOc1cc(/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2Cl)ccc1OC(=O)c1cccs1
InChIInChI=1S/C21H15Cl2N3O5S/c1-30-16-10-12(7-8-15(16)31-21(29)17-6-3-9-32-17)11-24-26-20(28)19(27)25-14-5-2-4-13(22)18(14)23/h2-11H,1H3,(H,25,27)(H,26,28)/b24-11+
InChIKeyIZNUKFOIOATDIT-BHGWPJFGSA-N
MW492.34 g/mol
LogP4.37
Rot. Bonds6

About [4-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate

[4-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate (PubChem CID 19659454) has the molecular formula C21H15Cl2N3O5S and a molecular weight of 492.34 g/mol. Its IUPAC name is [4-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
PubChem CID19659454
Molecular FormulaC21H15Cl2N3O5S
Molecular Weight492.34 g/mol
Exact Mass491.01
IUPAC Name[4-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOc1cc(/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2Cl)ccc1OC(=O)c1cccs1
InChIInChI=1S/C21H15Cl2N3O5S/c1-30-16-10-12(7-8-15(16)31-21(29)17-6-3-9-32-17)11-24-26-20(28)19(27)25-14-5-2-4-13(22)18(14)23/h2-11H,1H3,(H,25,27)(H,26,28)/b24-11+
InChIKeyIZNUKFOIOATDIT-BHGWPJFGSA-N
XLogP4.37
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.34
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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

N-(2,3-dichlorophenyl)-N'-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 124540731
[4-[[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 3727933
N-(2-chlorophenyl)-N'-[(3,4-dimethoxyphenyl)methylideneamino]oxamide
CID 4992748
[4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 4143597
[4-[[(4-chlorophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 4071747
[4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6910086
[4-[(E)-(tert-butylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6901439
[4-[(E)-N-[[2-(2-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 19660593
N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide
CID 126172100
[4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 6283948
[2-methoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 5061274
[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 71951566

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate (CID 19659454) is [4-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate is COc1cc(/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2Cl)ccc1OC(=O)c1cccs1.
What is the InChIKey of [4-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The InChIKey is IZNUKFOIOATDIT-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H15Cl2N3O5S/c1-30-16-10-12(7-8-15(16)31-21(29)17-6-3-9-32-17)11-24-26-20(28)19(27)25-14-5-2-4-13(22)18(14)23/h2-11H,1H3,(H,25,27)(H,26,28)/b24-11+.
What are the key properties of [4-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate?
[4-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate has a molecular weight of 492.34 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate is sourced from PubChem (CID 19659454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).