sodium (2Z)-2-[5-(dimethoxyphosphorylamino)-1,2,4-thiadiazol-3-yl]-2-ethoxyiminoacetate

C8H12N4NaO6PS — CID 23707439

IUPACsodium (2Z)-2-[5-(dimethoxyphosphorylamino)-1,2,4-thiadiazol-3-yl]-2-ethoxyiminoacetate
SMILESCCO/N=C(\C(=O)[O-])c1nsc(NP(=O)(OC)OC)n1.[Na+]
InChIInChI=1S/C8H13N4O6PS.Na/c1-4-18-10-5(7(13)14)6-9-8(20-12-6)11-19(15,16-2)17-3;/h4H2,1-3H3,(H,13,14)(H,9,11,12,15);/q;+1/p-1/b10-5-;
InChIKeyYGIWVXAOKQRBIE-WIMVAJRLSA-M
MW346.24 g/mol
LogP-3.15
Rot. Bonds8

About sodium (2Z)-2-[5-(dimethoxyphosphorylamino)-1,2,4-thiadiazol-3-yl]-2-ethoxyiminoacetate

sodium (2Z)-2-[5-(dimethoxyphosphorylamino)-1,2,4-thiadiazol-3-yl]-2-ethoxyiminoacetate (PubChem CID 23707439) has the molecular formula C8H12N4NaO6PS and a molecular weight of 346.24 g/mol. Its IUPAC name is sodium (2Z)-2-[5-(dimethoxyphosphorylamino)-1,2,4-thiadiazol-3-yl]-2-ethoxyiminoacetate.

Molecular Properties

Compound Namesodium (2Z)-2-[5-(dimethoxyphosphorylamino)-1,2,4-thiadiazol-3-yl]-2-ethoxyiminoacetate
PubChem CID23707439
Molecular FormulaC8H12N4NaO6PS
Molecular Weight346.24 g/mol
Exact Mass346.01
IUPAC Namesodium (2Z)-2-[5-(dimethoxyphosphorylamino)-1,2,4-thiadiazol-3-yl]-2-ethoxyiminoacetate
SMILESCCO/N=C(\C(=O)[O-])c1nsc(NP(=O)(OC)OC)n1.[Na+]
InChIInChI=1S/C8H13N4O6PS.Na/c1-4-18-10-5(7(13)14)6-9-8(20-12-6)11-19(15,16-2)17-3;/h4H2,1-3H3,(H,13,14)(H,9,11,12,15);/q;+1/p-1/b10-5-;
InChIKeyYGIWVXAOKQRBIE-WIMVAJRLSA-M
XLogP-3.15
TPSA135.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 5-3.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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

sodium (2Z)-2-[5-(diaminophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-ethoxyiminoacetate
CID 23707437
(2Z)-2-ethoxyimino-2-[5-(phosphanyloxyamino)-1,2,4-thiadiazol-3-yl]acetyl chloride
CID 118901322
(2E)-2-[5-(dichlorophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-propoxyiminoacetyl chloride
CID 18601066
(2E)-2-[5-(dichlorophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-(fluoromethoxyimino)acetyl chloride
CID 87585420
(6S)-7-[[2-[5-(diethoxyphosphorylamino)-1,2,4-thiadiazol-3-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88633262
(6R)-3-[(3-chloropyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88633056
(6S)-7-[[2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54239330
methyl 2-[(Z)-[1-(5-formamido-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxyacetate
CID 173411436
acetic acid;7-[[2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate
CID 73219506
acetic acid;(6R,7R)-7-[[(2E)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate
CID 159222592
2-hydroxyimino-2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid
CID 173310345
(6R,7R)-7-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1-oxo-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 172943739

Frequently Asked Questions

What is the IUPAC name of sodium (2Z)-2-[5-(dimethoxyphosphorylamino)-1,2,4-thiadiazol-3-yl]-2-ethoxyiminoacetate?
The IUPAC name of sodium (2Z)-2-[5-(dimethoxyphosphorylamino)-1,2,4-thiadiazol-3-yl]-2-ethoxyiminoacetate (CID 23707439) is sodium (2Z)-2-[5-(dimethoxyphosphorylamino)-1,2,4-thiadiazol-3-yl]-2-ethoxyiminoacetate.
What is the SMILES notation for sodium (2Z)-2-[5-(dimethoxyphosphorylamino)-1,2,4-thiadiazol-3-yl]-2-ethoxyiminoacetate?
The canonical SMILES for sodium (2Z)-2-[5-(dimethoxyphosphorylamino)-1,2,4-thiadiazol-3-yl]-2-ethoxyiminoacetate is CCO/N=C(\C(=O)[O-])c1nsc(NP(=O)(OC)OC)n1.[Na+].
What is the InChIKey of sodium (2Z)-2-[5-(dimethoxyphosphorylamino)-1,2,4-thiadiazol-3-yl]-2-ethoxyiminoacetate?
The InChIKey is YGIWVXAOKQRBIE-WIMVAJRLSA-M. The full InChI is InChI=1S/C8H13N4O6PS.Na/c1-4-18-10-5(7(13)14)6-9-8(20-12-6)11-19(15,16-2)17-3;/h4H2,1-3H3,(H,13,14)(H,9,11,12,15);/q;+1/p-1/b10-5-;.
What are the key properties of sodium (2Z)-2-[5-(dimethoxyphosphorylamino)-1,2,4-thiadiazol-3-yl]-2-ethoxyiminoacetate?
sodium (2Z)-2-[5-(dimethoxyphosphorylamino)-1,2,4-thiadiazol-3-yl]-2-ethoxyiminoacetate has a molecular weight of 346.24 g/mol, XLogP of -3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2Z)-2-[5-(dimethoxyphosphorylamino)-1,2,4-thiadiazol-3-yl]-2-ethoxyiminoacetate is sourced from PubChem (CID 23707439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).