[1-(1,3-thiazol-2-yl)ethylideneamino] 4-fluorobenzoate

C12H9FN2O2S — CID 3427192

IUPAC[1-(1,3-thiazol-2-yl)ethylideneamino] 4-fluorobenzoate
SMILESCC(=NOC(=O)c1ccc(F)cc1)c1nccs1
InChIInChI=1S/C12H9FN2O2S/c1-8(11-14-6-7-18-11)15-17-12(16)9-2-4-10(13)5-3-9/h2-7H,1H3
InChIKeyPMORCTNLMCISSW-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.86
Rot. Bonds3

About [1-(1,3-thiazol-2-yl)ethylideneamino] 4-fluorobenzoate

[1-(1,3-thiazol-2-yl)ethylideneamino] 4-fluorobenzoate (PubChem CID 3427192) has the molecular formula C12H9FN2O2S and a molecular weight of 264.28 g/mol. Its IUPAC name is [1-(1,3-thiazol-2-yl)ethylideneamino] 4-fluorobenzoate.

Molecular Properties

Compound Name[1-(1,3-thiazol-2-yl)ethylideneamino] 4-fluorobenzoate
PubChem CID3427192
Molecular FormulaC12H9FN2O2S
Molecular Weight264.28 g/mol
Exact Mass264.04
IUPAC Name[1-(1,3-thiazol-2-yl)ethylideneamino] 4-fluorobenzoate
SMILESCC(=NOC(=O)c1ccc(F)cc1)c1nccs1
InChIInChI=1S/C12H9FN2O2S/c1-8(11-14-6-7-18-11)15-17-12(16)9-2-4-10(13)5-3-9/h2-7H,1H3
InChIKeyPMORCTNLMCISSW-UHFFFAOYSA-N
XLogP2.86
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.86
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 [1-(1,3-thiazol-2-yl)ethylideneamino] 4-fluorobenzoate?
The IUPAC name of [1-(1,3-thiazol-2-yl)ethylideneamino] 4-fluorobenzoate (CID 3427192) is [1-(1,3-thiazol-2-yl)ethylideneamino] 4-fluorobenzoate.
What is the SMILES notation for [1-(1,3-thiazol-2-yl)ethylideneamino] 4-fluorobenzoate?
The canonical SMILES for [1-(1,3-thiazol-2-yl)ethylideneamino] 4-fluorobenzoate is CC(=NOC(=O)c1ccc(F)cc1)c1nccs1.
What is the InChIKey of [1-(1,3-thiazol-2-yl)ethylideneamino] 4-fluorobenzoate?
The InChIKey is PMORCTNLMCISSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O2S/c1-8(11-14-6-7-18-11)15-17-12(16)9-2-4-10(13)5-3-9/h2-7H,1H3.
What are the key properties of [1-(1,3-thiazol-2-yl)ethylideneamino] 4-fluorobenzoate?
[1-(1,3-thiazol-2-yl)ethylideneamino] 4-fluorobenzoate has a molecular weight of 264.28 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-thiazol-2-yl)ethylideneamino] 4-fluorobenzoate is sourced from PubChem (CID 3427192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).