[N-(5-ethyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium

C6H11N2O6P2S+ — CID 57117737

IUPAC[N-(5-ethyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium
SMILESCCc1cnc(N=C(P(=O)(O)O)[P+](O)(O)O)s1
InChIInChI=1S/C6H10N2O6P2S/c1-2-4-3-7-5(17-4)8-6(15(9,10)11)16(12,13)14/h3,9-11H,2H2,1H3,(H-,12,13,14)/p+1
InChIKeyOBFAJNZAXCLGKP-UHFFFAOYSA-O
MW301.18 g/mol
LogP0.61
Rot. Bonds4

About [N-(5-ethyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium

[N-(5-ethyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium (PubChem CID 57117737) has the molecular formula C6H11N2O6P2S+ and a molecular weight of 301.18 g/mol. Its IUPAC name is [N-(5-ethyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium.

Molecular Properties

Compound Name[N-(5-ethyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium
PubChem CID57117737
Molecular FormulaC6H11N2O6P2S+
Molecular Weight301.18 g/mol
Exact Mass300.98
IUPAC Name[N-(5-ethyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium
SMILESCCc1cnc(N=C(P(=O)(O)O)[P+](O)(O)O)s1
InChIInChI=1S/C6H10N2O6P2S/c1-2-4-3-7-5(17-4)8-6(15(9,10)11)16(12,13)14/h3,9-11H,2H2,1H3,(H-,12,13,14)/p+1
InChIKeyOBFAJNZAXCLGKP-UHFFFAOYSA-O
XLogP0.61
TPSA143.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 50.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [N-(5-ethyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium?
The IUPAC name of [N-(5-ethyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium (CID 57117737) is [N-(5-ethyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium.
What is the SMILES notation for [N-(5-ethyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium?
The canonical SMILES for [N-(5-ethyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium is CCc1cnc(N=C(P(=O)(O)O)[P+](O)(O)O)s1.
What is the InChIKey of [N-(5-ethyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium?
The InChIKey is OBFAJNZAXCLGKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H10N2O6P2S/c1-2-4-3-7-5(17-4)8-6(15(9,10)11)16(12,13)14/h3,9-11H,2H2,1H3,(H-,12,13,14)/p+1.
What are the key properties of [N-(5-ethyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium?
[N-(5-ethyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium has a molecular weight of 301.18 g/mol, XLogP of 0.61, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [N-(5-ethyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium is sourced from PubChem (CID 57117737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).