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

C6H10N6NaO4PS — CID 23707437

IUPACsodium (2Z)-2-[5-(diaminophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-ethoxyiminoacetate
SMILESCCO/N=C(\C(=O)[O-])c1nsc(NP(N)(N)=O)n1.[Na+]
InChIInChI=1S/C6H11N6O4PS.Na/c1-2-16-10-3(5(13)14)4-9-6(18-12-4)11-17(7,8)15;/h2H2,1H3,(H,13,14)(H5,7,8,9,11,12,15);/q;+1/p-1/b10-3-;
InChIKeyHETPOSLOSZDBNW-HVHUWTQGSA-M
MW316.22 g/mol
LogP-4.53
Rot. Bonds6

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

sodium (2Z)-2-[5-(diaminophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-ethoxyiminoacetate (PubChem CID 23707437) has the molecular formula C6H10N6NaO4PS and a molecular weight of 316.22 g/mol. Its IUPAC name is sodium (2Z)-2-[5-(diaminophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-ethoxyiminoacetate.

Molecular Properties

Compound Namesodium (2Z)-2-[5-(diaminophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-ethoxyiminoacetate
PubChem CID23707437
Molecular FormulaC6H10N6NaO4PS
Molecular Weight316.22 g/mol
Exact Mass316.01
IUPAC Namesodium (2Z)-2-[5-(diaminophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-ethoxyiminoacetate
SMILESCCO/N=C(\C(=O)[O-])c1nsc(NP(N)(N)=O)n1.[Na+]
InChIInChI=1S/C6H11N6O4PS.Na/c1-2-16-10-3(5(13)14)4-9-6(18-12-4)11-17(7,8)15;/h2H2,1H3,(H,13,14)(H5,7,8,9,11,12,15);/q;+1/p-1/b10-3-;
InChIKeyHETPOSLOSZDBNW-HVHUWTQGSA-M
XLogP-4.53
TPSA168.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 5-4.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(dimethoxyphosphorylamino)-1,2,4-thiadiazol-3-yl]-2-ethoxyiminoacetate
CID 23707439
(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
(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
(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,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
ethyl (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetate
CID 14477682
N-[3-[(Z)-C-carbamoyl-N-ethoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]-[[[3-[(Z)-C-carbamoyl-N-ethoxycarbonimidoyl]-1,2,4-thiadiazol-5-yl]amino]-hydroxyphosphoryl]oxyphosphonamidic acid;bis((6R)-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)
CID 172959363
sodium (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23662671
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

Frequently Asked Questions

What is the IUPAC name of sodium (2Z)-2-[5-(diaminophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-ethoxyiminoacetate?
The IUPAC name of sodium (2Z)-2-[5-(diaminophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-ethoxyiminoacetate (CID 23707437) is sodium (2Z)-2-[5-(diaminophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-ethoxyiminoacetate.
What is the SMILES notation for sodium (2Z)-2-[5-(diaminophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-ethoxyiminoacetate?
The canonical SMILES for sodium (2Z)-2-[5-(diaminophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-ethoxyiminoacetate is CCO/N=C(\C(=O)[O-])c1nsc(NP(N)(N)=O)n1.[Na+].
What is the InChIKey of sodium (2Z)-2-[5-(diaminophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-ethoxyiminoacetate?
The InChIKey is HETPOSLOSZDBNW-HVHUWTQGSA-M. The full InChI is InChI=1S/C6H11N6O4PS.Na/c1-2-16-10-3(5(13)14)4-9-6(18-12-4)11-17(7,8)15;/h2H2,1H3,(H,13,14)(H5,7,8,9,11,12,15);/q;+1/p-1/b10-3-;.
What are the key properties of sodium (2Z)-2-[5-(diaminophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-ethoxyiminoacetate?
sodium (2Z)-2-[5-(diaminophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-ethoxyiminoacetate has a molecular weight of 316.22 g/mol, XLogP of -4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2Z)-2-[5-(diaminophosphorylamino)-1,2,4-thiadiazol-3-yl]-2-ethoxyiminoacetate is sourced from PubChem (CID 23707437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).