5-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]thiophene-2-carboxylic acid

C14H11Cl2NO3S — CID 87855510

IUPAC5-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]thiophene-2-carboxylic acid
SMILESCC(=NOCc1ccc(C(=O)O)s1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H11Cl2NO3S/c1-8(9-2-4-11(15)12(16)6-9)17-20-7-10-3-5-13(21-10)14(18)19/h2-6H,7H2,1H3,(H,18,19)
InChIKeyWIZPFALEMKQSRK-UHFFFAOYSA-N
MW344.22 g/mol
LogP4.69
Rot. Bonds5

About 5-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]thiophene-2-carboxylic acid

5-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]thiophene-2-carboxylic acid (PubChem CID 87855510) has the molecular formula C14H11Cl2NO3S and a molecular weight of 344.22 g/mol. Its IUPAC name is 5-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]thiophene-2-carboxylic acid
PubChem CID87855510
Molecular FormulaC14H11Cl2NO3S
Molecular Weight344.22 g/mol
Exact Mass342.98
IUPAC Name5-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]thiophene-2-carboxylic acid
SMILESCC(=NOCc1ccc(C(=O)O)s1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H11Cl2NO3S/c1-8(9-2-4-11(15)12(16)6-9)17-20-7-10-3-5-13(21-10)14(18)19/h2-6H,7H2,1H3,(H,18,19)
InChIKeyWIZPFALEMKQSRK-UHFFFAOYSA-N
XLogP4.69
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]thiophene-2-carboxylic acid (CID 87855510) is 5-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]thiophene-2-carboxylic acid is CC(=NOCc1ccc(C(=O)O)s1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]thiophene-2-carboxylic acid?
The InChIKey is WIZPFALEMKQSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO3S/c1-8(9-2-4-11(15)12(16)6-9)17-20-7-10-3-5-13(21-10)14(18)19/h2-6H,7H2,1H3,(H,18,19).
What are the key properties of 5-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]thiophene-2-carboxylic acid?
5-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]thiophene-2-carboxylic acid has a molecular weight of 344.22 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 87855510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).