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

C7H8Cl3N4O3PS — CID 18601066

IUPAC(2E)-2-[5-(dichlorophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-propoxyiminoacetyl chloride
SMILESCCCO/N=C(/C(=O)Cl)c1nsc(NP(=O)(Cl)Cl)n1
InChIInChI=1S/C7H8Cl3N4O3PS/c1-2-3-17-12-4(5(8)15)6-11-7(19-14-6)13-18(9,10)16/h2-3H2,1H3,(H,11,13,14,16)/b12-4-
InChIKeyBLPJOMKQYULDJH-QCDXTXTGSA-N
MW365.57 g/mol
LogP3.43
Rot. Bonds7

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

(2E)-2-[5-(dichlorophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-propoxyiminoacetyl chloride (PubChem CID 18601066) has the molecular formula C7H8Cl3N4O3PS and a molecular weight of 365.57 g/mol. Its IUPAC name is (2E)-2-[5-(dichlorophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-propoxyiminoacetyl chloride.

Molecular Properties

Compound Name(2E)-2-[5-(dichlorophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-propoxyiminoacetyl chloride
PubChem CID18601066
Molecular FormulaC7H8Cl3N4O3PS
Molecular Weight365.57 g/mol
Exact Mass363.91
IUPAC Name(2E)-2-[5-(dichlorophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-propoxyiminoacetyl chloride
SMILESCCCO/N=C(/C(=O)Cl)c1nsc(NP(=O)(Cl)Cl)n1
InChIInChI=1S/C7H8Cl3N4O3PS/c1-2-3-17-12-4(5(8)15)6-11-7(19-14-6)13-18(9,10)16/h2-3H2,1H3,(H,11,13,14,16)/b12-4-
InChIKeyBLPJOMKQYULDJH-QCDXTXTGSA-N
XLogP3.43
TPSA93.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.57
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(fluoromethoxyimino)acetyl chloride
CID 87585420
(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
(6R)-8-oxo-7-[[(2E)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]-2-propoxyiminoacetyl]amino]-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88633223
2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-propoxyiminoacetic acid
CID 173070149
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hexoxyiminoacetic acid
CID 139612213
methyl 2-[(Z)-[1-(5-formamido-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxyacetate
CID 173411436
(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-propoxyiminoacetaldehyde
CID 173351801
2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;hydrochloride
CID 131737859
(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl chloride;hydrochloride
CID 19869087
(2E)-2-propoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 22816925

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[5-(dichlorophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-propoxyiminoacetyl chloride?
The IUPAC name of (2E)-2-[5-(dichlorophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-propoxyiminoacetyl chloride (CID 18601066) is (2E)-2-[5-(dichlorophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-propoxyiminoacetyl chloride.
What is the SMILES notation for (2E)-2-[5-(dichlorophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-propoxyiminoacetyl chloride?
The canonical SMILES for (2E)-2-[5-(dichlorophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-propoxyiminoacetyl chloride is CCCO/N=C(/C(=O)Cl)c1nsc(NP(=O)(Cl)Cl)n1.
What is the InChIKey of (2E)-2-[5-(dichlorophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-propoxyiminoacetyl chloride?
The InChIKey is BLPJOMKQYULDJH-QCDXTXTGSA-N. The full InChI is InChI=1S/C7H8Cl3N4O3PS/c1-2-3-17-12-4(5(8)15)6-11-7(19-14-6)13-18(9,10)16/h2-3H2,1H3,(H,11,13,14,16)/b12-4-.
What are the key properties of (2E)-2-[5-(dichlorophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-propoxyiminoacetyl chloride?
(2E)-2-[5-(dichlorophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-propoxyiminoacetyl chloride has a molecular weight of 365.57 g/mol, XLogP of 3.43, 7 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-propoxyiminoacetyl chloride is sourced from PubChem (CID 18601066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).