[(Z)-1-(1,3-thiazol-2-yl)ethylideneamino] 2,6-difluorobenzoate

C12H8F2N2O2S — CID 6346382

IUPAC[(Z)-1-(1,3-thiazol-2-yl)ethylideneamino] 2,6-difluorobenzoate
SMILESC/C(=N/OC(=O)c1c(F)cccc1F)c1nccs1
InChIInChI=1S/C12H8F2N2O2S/c1-7(11-15-5-6-19-11)16-18-12(17)10-8(13)3-2-4-9(10)14/h2-6H,1H3/b16-7-
InChIKeyJPYWNGCHUJGUSU-APSNUPSMSA-N
MW282.27 g/mol
LogP3.00
Rot. Bonds3

About [(Z)-1-(1,3-thiazol-2-yl)ethylideneamino] 2,6-difluorobenzoate

[(Z)-1-(1,3-thiazol-2-yl)ethylideneamino] 2,6-difluorobenzoate (PubChem CID 6346382) has the molecular formula C12H8F2N2O2S and a molecular weight of 282.27 g/mol. Its IUPAC name is [(Z)-1-(1,3-thiazol-2-yl)ethylideneamino] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[(Z)-1-(1,3-thiazol-2-yl)ethylideneamino] 2,6-difluorobenzoate
PubChem CID6346382
Molecular FormulaC12H8F2N2O2S
Molecular Weight282.27 g/mol
Exact Mass282.03
IUPAC Name[(Z)-1-(1,3-thiazol-2-yl)ethylideneamino] 2,6-difluorobenzoate
SMILESC/C(=N/OC(=O)c1c(F)cccc1F)c1nccs1
InChIInChI=1S/C12H8F2N2O2S/c1-7(11-15-5-6-19-11)16-18-12(17)10-8(13)3-2-4-9(10)14/h2-6H,1H3/b16-7-
InChIKeyJPYWNGCHUJGUSU-APSNUPSMSA-N
XLogP3.00
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(Z)-1-(1,3-thiazol-2-yl)ethylideneamino] 2,6-difluorobenzoate?
The IUPAC name of [(Z)-1-(1,3-thiazol-2-yl)ethylideneamino] 2,6-difluorobenzoate (CID 6346382) is [(Z)-1-(1,3-thiazol-2-yl)ethylideneamino] 2,6-difluorobenzoate.
What is the SMILES notation for [(Z)-1-(1,3-thiazol-2-yl)ethylideneamino] 2,6-difluorobenzoate?
The canonical SMILES for [(Z)-1-(1,3-thiazol-2-yl)ethylideneamino] 2,6-difluorobenzoate is C/C(=N/OC(=O)c1c(F)cccc1F)c1nccs1.
What is the InChIKey of [(Z)-1-(1,3-thiazol-2-yl)ethylideneamino] 2,6-difluorobenzoate?
The InChIKey is JPYWNGCHUJGUSU-APSNUPSMSA-N. The full InChI is InChI=1S/C12H8F2N2O2S/c1-7(11-15-5-6-19-11)16-18-12(17)10-8(13)3-2-4-9(10)14/h2-6H,1H3/b16-7-.
What are the key properties of [(Z)-1-(1,3-thiazol-2-yl)ethylideneamino] 2,6-difluorobenzoate?
[(Z)-1-(1,3-thiazol-2-yl)ethylideneamino] 2,6-difluorobenzoate has a molecular weight of 282.27 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(1,3-thiazol-2-yl)ethylideneamino] 2,6-difluorobenzoate is sourced from PubChem (CID 6346382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).