trihydroxy-[N-(5-methyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]phosphanium

C5H9N2O6P2S+ — CID 57073806

IUPACtrihydroxy-[N-(5-methyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]phosphanium
SMILESCc1cnc(N=C(P(=O)(O)O)[P+](O)(O)O)s1
InChIInChI=1S/C5H8N2O6P2S/c1-3-2-6-4(16-3)7-5(14(8,9)10)15(11,12)13/h2,8-10H,1H3,(H-,11,12,13)/p+1
InChIKeyCZOIBNIBLUGKKB-UHFFFAOYSA-O
MW287.15 g/mol
LogP0.36
Rot. Bonds3

About trihydroxy-[N-(5-methyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]phosphanium

trihydroxy-[N-(5-methyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]phosphanium (PubChem CID 57073806) has the molecular formula C5H9N2O6P2S+ and a molecular weight of 287.15 g/mol. Its IUPAC name is trihydroxy-[N-(5-methyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]phosphanium.

Molecular Properties

Compound Nametrihydroxy-[N-(5-methyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]phosphanium
PubChem CID57073806
Molecular FormulaC5H9N2O6P2S+
Molecular Weight287.15 g/mol
Exact Mass286.97
IUPAC Nametrihydroxy-[N-(5-methyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]phosphanium
SMILESCc1cnc(N=C(P(=O)(O)O)[P+](O)(O)O)s1
InChIInChI=1S/C5H8N2O6P2S/c1-3-2-6-4(16-3)7-5(14(8,9)10)15(11,12)13/h2,8-10H,1H3,(H-,11,12,13)/p+1
InChIKeyCZOIBNIBLUGKKB-UHFFFAOYSA-O
XLogP0.36
TPSA143.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 50.36
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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Related Compounds

[[(5-Ethyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid
CID 9972123
1-(5-Methylthiazol-2-ylamino)-methane-1,1-diphosphonic acid
CID 10469336
1-(5-Methylthiazol-2-ylamino)methane-1,1-diphosphonic acid tetraethyl ester
CID 11101426
[(5-Methyl-1,3-thiazol-2-yl)-phosphonomethyl]phosphonic acid
CID 17938598
[[Butyl-(5-methyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid
CID 19992030
[[Methyl-(5-methyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid
CID 19992055
2-Isothiocyanato-5-methylthiazole
CID 20691944
[N-(5-ethyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium
CID 57117737
trihydroxy-[C-phosphono-N-(5-propan-2-yl-1,3-thiazol-2-yl)carbonimidoyl]phosphanium
CID 57153840
trihydroxy-[C-phosphono-N-(5-propyl-1,3-thiazol-2-yl)carbonimidoyl]phosphanium
CID 57158435
[(5-Methyl-1,3-thiazol-2-yl)amino]methylphosphonic acid
CID 57164500
[N-(5-butyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium
CID 57304432

Frequently Asked Questions

What is the IUPAC name of trihydroxy-[N-(5-methyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]phosphanium?
The IUPAC name of trihydroxy-[N-(5-methyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]phosphanium (CID 57073806) is trihydroxy-[N-(5-methyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]phosphanium.
What is the SMILES notation for trihydroxy-[N-(5-methyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]phosphanium?
The canonical SMILES for trihydroxy-[N-(5-methyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]phosphanium is Cc1cnc(N=C(P(=O)(O)O)[P+](O)(O)O)s1.
What is the InChIKey of trihydroxy-[N-(5-methyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]phosphanium?
The InChIKey is CZOIBNIBLUGKKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H8N2O6P2S/c1-3-2-6-4(16-3)7-5(14(8,9)10)15(11,12)13/h2,8-10H,1H3,(H-,11,12,13)/p+1.
What are the key properties of trihydroxy-[N-(5-methyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]phosphanium?
trihydroxy-[N-(5-methyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]phosphanium has a molecular weight of 287.15 g/mol, XLogP of 0.36, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trihydroxy-[N-(5-methyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]phosphanium is sourced from PubChem (CID 57073806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).