(2E)-2-[5-(dichlorophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-(fluoromethoxyimino)acetyl chloride

C5H3Cl3FN4O3PS — CID 87585420

IUPAC(2E)-2-[5-(dichlorophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-(fluoromethoxyimino)acetyl chloride
SMILESO=C(Cl)/C(=N/OCF)c1nsc(NP(=O)(Cl)Cl)n1
InChIInChI=1S/C5H3Cl3FN4O3PS/c6-3(14)2(11-16-1-9)4-10-5(18-13-4)12-17(7,8)15/h1H2,(H,10,12,13,15)/b11-2-
InChIKeyFCIIYNIHQYHBMJ-FUQNDXKWSA-N
MW355.50 g/mol
LogP2.95
Rot. Bonds6

About (2E)-2-[5-(dichlorophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-(fluoromethoxyimino)acetyl chloride

(2E)-2-[5-(dichlorophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-(fluoromethoxyimino)acetyl chloride (PubChem CID 87585420) has the molecular formula C5H3Cl3FN4O3PS and a molecular weight of 355.50 g/mol. Its IUPAC name is (2E)-2-[5-(dichlorophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-(fluoromethoxyimino)acetyl chloride.

Molecular Properties

Compound Name(2E)-2-[5-(dichlorophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-(fluoromethoxyimino)acetyl chloride
PubChem CID87585420
Molecular FormulaC5H3Cl3FN4O3PS
Molecular Weight355.50 g/mol
Exact Mass353.87
IUPAC Name(2E)-2-[5-(dichlorophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-(fluoromethoxyimino)acetyl chloride
SMILESO=C(Cl)/C(=N/OCF)c1nsc(NP(=O)(Cl)Cl)n1
InChIInChI=1S/C5H3Cl3FN4O3PS/c6-3(14)2(11-16-1-9)4-10-5(18-13-4)12-17(7,8)15/h1H2,(H,10,12,13,15)/b11-2-
InChIKeyFCIIYNIHQYHBMJ-FUQNDXKWSA-N
XLogP2.95
TPSA93.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[5-(dichlorophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-propoxyiminoacetyl chloride
CID 18601066
(2Z)-2-ethoxyimino-2-[5-(phosphanyloxyamino)-1,2,4-thiadiazol-3-yl]acetyl chloride
CID 118901322
sodium (2Z)-2-[5-(diaminophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-ethoxyiminoacetate
CID 23707437
sodium (2Z)-2-[5-(dimethoxyphosphorylamino)-1,2,4-thiadiazol-3-yl]-2-ethoxyiminoacetate
CID 23707439
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetic acid;hydrate
CID 131719032
ethyl (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetate
CID 14477682
methyl 2-[(Z)-[1-(5-formamido-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxyacetate
CID 173411436
2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;hydrochloride
CID 131737859
methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-prop-2-ynoxyiminoacetate
CID 72729002
2-(5-formamido-1,2,4-thiadiazol-3-yl)-2-phenylmethoxyiminoacetic acid
CID 54388519
(6R)-3-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172916740
tert-butyl 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoate;hydrochloride
CID 86743943

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[5-(dichlorophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-(fluoromethoxyimino)acetyl chloride?
The IUPAC name of (2E)-2-[5-(dichlorophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-(fluoromethoxyimino)acetyl chloride (CID 87585420) is (2E)-2-[5-(dichlorophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-(fluoromethoxyimino)acetyl chloride.
What is the SMILES notation for (2E)-2-[5-(dichlorophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-(fluoromethoxyimino)acetyl chloride?
The canonical SMILES for (2E)-2-[5-(dichlorophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-(fluoromethoxyimino)acetyl chloride is O=C(Cl)/C(=N/OCF)c1nsc(NP(=O)(Cl)Cl)n1.
What is the InChIKey of (2E)-2-[5-(dichlorophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-(fluoromethoxyimino)acetyl chloride?
The InChIKey is FCIIYNIHQYHBMJ-FUQNDXKWSA-N. The full InChI is InChI=1S/C5H3Cl3FN4O3PS/c6-3(14)2(11-16-1-9)4-10-5(18-13-4)12-17(7,8)15/h1H2,(H,10,12,13,15)/b11-2-.
What are the key properties of (2E)-2-[5-(dichlorophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-(fluoromethoxyimino)acetyl chloride?
(2E)-2-[5-(dichlorophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-(fluoromethoxyimino)acetyl chloride has a molecular weight of 355.50 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[5-(dichlorophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-(fluoromethoxyimino)acetyl chloride is sourced from PubChem (CID 87585420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).