2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide

C21H18FN3O2S — CID 8882699

IUPAC2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
SMILESC=CCOc1cccc(/C=N\NC(=O)Cc2csc(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C21H18FN3O2S/c1-2-10-27-19-5-3-4-15(11-19)13-23-25-20(26)12-18-14-28-21(24-18)16-6-8-17(22)9-7-16/h2-9,11,13-14H,1,10,12H2,(H,25,26)/b23-13-
InChIKeyBLLBIHNADUEFLP-QRVIBDJDSA-N
MW395.46 g/mol
LogP4.21
Rot. Bonds8

About 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide

2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide (PubChem CID 8882699) has the molecular formula C21H18FN3O2S and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
PubChem CID8882699
Molecular FormulaC21H18FN3O2S
Molecular Weight395.46 g/mol
Exact Mass395.11
IUPAC Name2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
SMILESC=CCOc1cccc(/C=N\NC(=O)Cc2csc(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C21H18FN3O2S/c1-2-10-27-19-5-3-4-15(11-19)13-23-25-20(26)12-18-14-28-21(24-18)16-6-8-17(22)9-7-16/h2-9,11,13-14H,1,10,12H2,(H,25,26)/b23-13-
InChIKeyBLLBIHNADUEFLP-QRVIBDJDSA-N
XLogP4.21
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(3-fluorophenyl)methylideneamino]-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 8882365
N-[(3-fluorophenyl)methylideneamino]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 139238045
N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 8882743
N-[(E)-[3-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methylideneamino]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 51040617
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(4-propoxyphenyl)methylideneamino]acetamide
CID 8882609
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135702473
4-fluoro-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 9016622
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide
CID 135702498
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]acetamide
CID 8882713
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(E)-(2-oxo-1H-quinolin-3-yl)methylideneamino]acetamide
CID 135689827
2-(2-amino-1,3-thiazol-4-yl)-N-[(E)-[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 110340765
2-(2-amino-1,3-thiazol-4-yl)-N-[(E)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 110338187

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide (CID 8882699) is 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide is C=CCOc1cccc(/C=N\NC(=O)Cc2csc(-c3ccc(F)cc3)n2)c1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide?
The InChIKey is BLLBIHNADUEFLP-QRVIBDJDSA-N. The full InChI is InChI=1S/C21H18FN3O2S/c1-2-10-27-19-5-3-4-15(11-19)13-23-25-20(26)12-18-14-28-21(24-18)16-6-8-17(22)9-7-16/h2-9,11,13-14H,1,10,12H2,(H,25,26)/b23-13-.
What are the key properties of 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide?
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide has a molecular weight of 395.46 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 8882699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).