[4-[[(E)-3-[4-(4-fluorophenyl)thiadiazol-5-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid

C18H15FN3O4PS — CID 69209193

IUPAC[4-[[(E)-3-[4-(4-fluorophenyl)thiadiazol-5-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid
SMILESO=C(/C=C/c1snnc1-c1ccc(F)cc1)Nc1ccc(CP(=O)(O)O)cc1
InChIInChI=1S/C18H15FN3O4PS/c19-14-5-3-13(4-6-14)18-16(28-22-21-18)9-10-17(23)20-15-7-1-12(2-8-15)11-27(24,25)26/h1-10H,11H2,(H,20,23)(H2,24,25,26)/b10-9+
InChIKeyGRLLAXKKPZKPHS-MDZDMXLPSA-N
MW419.37 g/mol
LogP3.67
Rot. Bonds6

About [4-[[(E)-3-[4-(4-fluorophenyl)thiadiazol-5-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid

[4-[[(E)-3-[4-(4-fluorophenyl)thiadiazol-5-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid (PubChem CID 69209193) has the molecular formula C18H15FN3O4PS and a molecular weight of 419.37 g/mol. Its IUPAC name is [4-[[(E)-3-[4-(4-fluorophenyl)thiadiazol-5-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[4-[[(E)-3-[4-(4-fluorophenyl)thiadiazol-5-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid
PubChem CID69209193
Molecular FormulaC18H15FN3O4PS
Molecular Weight419.37 g/mol
Exact Mass419.05
IUPAC Name[4-[[(E)-3-[4-(4-fluorophenyl)thiadiazol-5-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid
SMILESO=C(/C=C/c1snnc1-c1ccc(F)cc1)Nc1ccc(CP(=O)(O)O)cc1
InChIInChI=1S/C18H15FN3O4PS/c19-14-5-3-13(4-6-14)18-16(28-22-21-18)9-10-17(23)20-15-7-1-12(2-8-15)11-27(24,25)26/h1-10H,11H2,(H,20,23)(H2,24,25,26)/b10-9+
InChIKeyGRLLAXKKPZKPHS-MDZDMXLPSA-N
XLogP3.67
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.37
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[4-[[(E)-3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid
CID 69207751
[4-[[(Z)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid
CID 69207730
[4-[[(Z)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]but-2-enoyl]amino]phenyl]methylphosphonic acid
CID 69209271
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide
CID 90905866
3-[4-[3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid
CID 69206940
(E)-N-[4-(cyanomethyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 9193784
3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(2-methyltetrazol-5-yl)methyl]phenyl]prop-2-enamide
CID 69209157
3-[4-[[(E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid
CID 69207761
(E)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6139011
[4-[[(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylcarbamic acid
CID 69207759
(E)-N-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 7789521
(E)-N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 108770202

Frequently Asked Questions

What is the IUPAC name of [4-[[(E)-3-[4-(4-fluorophenyl)thiadiazol-5-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid?
The IUPAC name of [4-[[(E)-3-[4-(4-fluorophenyl)thiadiazol-5-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid (CID 69209193) is [4-[[(E)-3-[4-(4-fluorophenyl)thiadiazol-5-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid.
What is the SMILES notation for [4-[[(E)-3-[4-(4-fluorophenyl)thiadiazol-5-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid?
The canonical SMILES for [4-[[(E)-3-[4-(4-fluorophenyl)thiadiazol-5-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid is O=C(/C=C/c1snnc1-c1ccc(F)cc1)Nc1ccc(CP(=O)(O)O)cc1.
What is the InChIKey of [4-[[(E)-3-[4-(4-fluorophenyl)thiadiazol-5-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid?
The InChIKey is GRLLAXKKPZKPHS-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H15FN3O4PS/c19-14-5-3-13(4-6-14)18-16(28-22-21-18)9-10-17(23)20-15-7-1-12(2-8-15)11-27(24,25)26/h1-10H,11H2,(H,20,23)(H2,24,25,26)/b10-9+.
What are the key properties of [4-[[(E)-3-[4-(4-fluorophenyl)thiadiazol-5-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid?
[4-[[(E)-3-[4-(4-fluorophenyl)thiadiazol-5-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid has a molecular weight of 419.37 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(E)-3-[4-(4-fluorophenyl)thiadiazol-5-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid is sourced from PubChem (CID 69209193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).