trihydroxy-[C-phosphono-N-(5-propan-2-yl-1,3-thiazol-2-yl)carbonimidoyl]phosphanium

C7H13N2O6P2S+ — CID 57153840

IUPACtrihydroxy-[C-phosphono-N-(5-propan-2-yl-1,3-thiazol-2-yl)carbonimidoyl]phosphanium
SMILESCC(C)c1cnc(N=C(P(=O)(O)O)[P+](O)(O)O)s1
InChIInChI=1S/C7H12N2O6P2S/c1-4(2)5-3-8-6(18-5)9-7(16(10,11)12)17(13,14)15/h3-4,10-12H,1-2H3,(H-,13,14,15)/p+1
InChIKeyZCBRANMNKGMIGX-UHFFFAOYSA-O
MW315.20 g/mol
LogP1.17
Rot. Bonds4

About trihydroxy-[C-phosphono-N-(5-propan-2-yl-1,3-thiazol-2-yl)carbonimidoyl]phosphanium

trihydroxy-[C-phosphono-N-(5-propan-2-yl-1,3-thiazol-2-yl)carbonimidoyl]phosphanium (PubChem CID 57153840) has the molecular formula C7H13N2O6P2S+ and a molecular weight of 315.20 g/mol. Its IUPAC name is trihydroxy-[C-phosphono-N-(5-propan-2-yl-1,3-thiazol-2-yl)carbonimidoyl]phosphanium.

Molecular Properties

Compound Nametrihydroxy-[C-phosphono-N-(5-propan-2-yl-1,3-thiazol-2-yl)carbonimidoyl]phosphanium
PubChem CID57153840
Molecular FormulaC7H13N2O6P2S+
Molecular Weight315.20 g/mol
Exact Mass315.00
IUPAC Nametrihydroxy-[C-phosphono-N-(5-propan-2-yl-1,3-thiazol-2-yl)carbonimidoyl]phosphanium
SMILESCC(C)c1cnc(N=C(P(=O)(O)O)[P+](O)(O)O)s1
InChIInChI=1S/C7H12N2O6P2S/c1-4(2)5-3-8-6(18-5)9-7(16(10,11)12)17(13,14)15/h3-4,10-12H,1-2H3,(H-,13,14,15)/p+1
InChIKeyZCBRANMNKGMIGX-UHFFFAOYSA-O
XLogP1.17
TPSA143.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 51.17
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
[Phosphono-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]phosphonic acid
CID 10860031
[Phosphono-[(5-propyl-1,3-thiazol-2-yl)amino]methyl]phosphonic acid
CID 11001596
5-(Propan-2-yl)-1,3-thiazol-2-amine
CID 10486954
N-(5-propan-2-yl-1,3-thiazol-2-yl)ethanimidoyl fluoride
CID 90881193
N,N-difluoro-5-propan-2-yl-1,3-thiazol-2-amine
CID 156522735
[[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-(2-Amino-1,3-thiazol-5-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid
CID 21288923
[2-(2-Methyl-1,3-thiazol-5-yl)-1-phosphonopropyl]phosphonic acid
CID 21288961
trihydroxy-[N-(5-methyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]phosphanium
CID 57073806
[N-(5-ethyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium
CID 57117737

Frequently Asked Questions

What is the IUPAC name of trihydroxy-[C-phosphono-N-(5-propan-2-yl-1,3-thiazol-2-yl)carbonimidoyl]phosphanium?
The IUPAC name of trihydroxy-[C-phosphono-N-(5-propan-2-yl-1,3-thiazol-2-yl)carbonimidoyl]phosphanium (CID 57153840) is trihydroxy-[C-phosphono-N-(5-propan-2-yl-1,3-thiazol-2-yl)carbonimidoyl]phosphanium.
What is the SMILES notation for trihydroxy-[C-phosphono-N-(5-propan-2-yl-1,3-thiazol-2-yl)carbonimidoyl]phosphanium?
The canonical SMILES for trihydroxy-[C-phosphono-N-(5-propan-2-yl-1,3-thiazol-2-yl)carbonimidoyl]phosphanium is CC(C)c1cnc(N=C(P(=O)(O)O)[P+](O)(O)O)s1.
What is the InChIKey of trihydroxy-[C-phosphono-N-(5-propan-2-yl-1,3-thiazol-2-yl)carbonimidoyl]phosphanium?
The InChIKey is ZCBRANMNKGMIGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H12N2O6P2S/c1-4(2)5-3-8-6(18-5)9-7(16(10,11)12)17(13,14)15/h3-4,10-12H,1-2H3,(H-,13,14,15)/p+1.
What are the key properties of trihydroxy-[C-phosphono-N-(5-propan-2-yl-1,3-thiazol-2-yl)carbonimidoyl]phosphanium?
trihydroxy-[C-phosphono-N-(5-propan-2-yl-1,3-thiazol-2-yl)carbonimidoyl]phosphanium has a molecular weight of 315.20 g/mol, XLogP of 1.17, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trihydroxy-[C-phosphono-N-(5-propan-2-yl-1,3-thiazol-2-yl)carbonimidoyl]phosphanium is sourced from PubChem (CID 57153840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).