2-fluoro-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]benzamide

C21H19FN4O2S — CID 6904363

IUPAC2-fluoro-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1)c1ccccc1F
InChIInChI=1S/C21H19FN4O2S/c22-17-9-5-4-8-16(17)20(27)25-23-14-18-19(15-6-2-1-3-7-15)24-21(29-18)26-10-12-28-13-11-26/h1-9,14H,10-13H2,(H,25,27)/b23-14+
InChIKeyMMYKEPYJVYXYNX-OEAKJJBVSA-N
MW410.47 g/mol
LogP3.55
Rot. Bonds5

About 2-fluoro-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]benzamide

2-fluoro-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]benzamide (PubChem CID 6904363) has the molecular formula C21H19FN4O2S and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-fluoro-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]benzamide
PubChem CID6904363
Molecular FormulaC21H19FN4O2S
Molecular Weight410.47 g/mol
Exact Mass410.12
IUPAC Name2-fluoro-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1)c1ccccc1F
InChIInChI=1S/C21H19FN4O2S/c22-17-9-5-4-8-16(17)20(27)25-23-14-18-19(15-6-2-1-3-7-15)24-21(29-18)26-10-12-28-13-11-26/h1-9,14H,10-13H2,(H,25,27)/b23-14+
InChIKeyMMYKEPYJVYXYNX-OEAKJJBVSA-N
XLogP3.55
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-fluoro-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]benzamide?
The IUPAC name of 2-fluoro-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]benzamide (CID 6904363) is 2-fluoro-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]benzamide.
What is the SMILES notation for 2-fluoro-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]benzamide?
The canonical SMILES for 2-fluoro-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]benzamide is O=C(N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]benzamide?
The InChIKey is MMYKEPYJVYXYNX-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H19FN4O2S/c22-17-9-5-4-8-16(17)20(27)25-23-14-18-19(15-6-2-1-3-7-15)24-21(29-18)26-10-12-28-13-11-26/h1-9,14H,10-13H2,(H,25,27)/b23-14+.
What are the key properties of 2-fluoro-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]benzamide?
2-fluoro-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]benzamide has a molecular weight of 410.47 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]benzamide is sourced from PubChem (CID 6904363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).