[(2,6-dichlorophenyl)methylideneamino] 2-(2,5-dibromothiophen-3-yl)acetate

C13H7Br2Cl2NO2S — CID 3649877

IUPAC[(2,6-dichlorophenyl)methylideneamino] 2-(2,5-dibromothiophen-3-yl)acetate
SMILESO=C(Cc1cc(Br)sc1Br)ON=Cc1c(Cl)cccc1Cl
InChIInChI=1S/C13H7Br2Cl2NO2S/c14-11-4-7(13(15)21-11)5-12(19)20-18-6-8-9(16)2-1-3-10(8)17/h1-4,6H,5H2
InChIKeyMNLVGBTZDIYGMQ-UHFFFAOYSA-N
MW471.99 g/mol
LogP5.70
Rot. Bonds4

About [(2,6-dichlorophenyl)methylideneamino] 2-(2,5-dibromothiophen-3-yl)acetate

[(2,6-dichlorophenyl)methylideneamino] 2-(2,5-dibromothiophen-3-yl)acetate (PubChem CID 3649877) has the molecular formula C13H7Br2Cl2NO2S and a molecular weight of 471.99 g/mol. Its IUPAC name is [(2,6-dichlorophenyl)methylideneamino] 2-(2,5-dibromothiophen-3-yl)acetate.

Molecular Properties

Compound Name[(2,6-dichlorophenyl)methylideneamino] 2-(2,5-dibromothiophen-3-yl)acetate
PubChem CID3649877
Molecular FormulaC13H7Br2Cl2NO2S
Molecular Weight471.99 g/mol
Exact Mass468.79
IUPAC Name[(2,6-dichlorophenyl)methylideneamino] 2-(2,5-dibromothiophen-3-yl)acetate
SMILESO=C(Cc1cc(Br)sc1Br)ON=Cc1c(Cl)cccc1Cl
InChIInChI=1S/C13H7Br2Cl2NO2S/c14-11-4-7(13(15)21-11)5-12(19)20-18-6-8-9(16)2-1-3-10(8)17/h1-4,6H,5H2
InChIKeyMNLVGBTZDIYGMQ-UHFFFAOYSA-N
XLogP5.70
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.99
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(2,6-dichlorophenyl)methylideneamino] 2-(2,5-dibromothiophen-3-yl)acetate?
The IUPAC name of [(2,6-dichlorophenyl)methylideneamino] 2-(2,5-dibromothiophen-3-yl)acetate (CID 3649877) is [(2,6-dichlorophenyl)methylideneamino] 2-(2,5-dibromothiophen-3-yl)acetate.
What is the SMILES notation for [(2,6-dichlorophenyl)methylideneamino] 2-(2,5-dibromothiophen-3-yl)acetate?
The canonical SMILES for [(2,6-dichlorophenyl)methylideneamino] 2-(2,5-dibromothiophen-3-yl)acetate is O=C(Cc1cc(Br)sc1Br)ON=Cc1c(Cl)cccc1Cl.
What is the InChIKey of [(2,6-dichlorophenyl)methylideneamino] 2-(2,5-dibromothiophen-3-yl)acetate?
The InChIKey is MNLVGBTZDIYGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2Cl2NO2S/c14-11-4-7(13(15)21-11)5-12(19)20-18-6-8-9(16)2-1-3-10(8)17/h1-4,6H,5H2.
What are the key properties of [(2,6-dichlorophenyl)methylideneamino] 2-(2,5-dibromothiophen-3-yl)acetate?
[(2,6-dichlorophenyl)methylideneamino] 2-(2,5-dibromothiophen-3-yl)acetate has a molecular weight of 471.99 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,6-dichlorophenyl)methylideneamino] 2-(2,5-dibromothiophen-3-yl)acetate is sourced from PubChem (CID 3649877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).