disodium;[4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl] phosphate

C17H12NNa2O7PS — CID 159512371

IUPACdisodium;[4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl] phosphate
SMILESCOc1cc(-c2sncc2-c2ccc(OP(=O)([O-])[O-])cc2)cc2c1OCO2.[Na+].[Na+]
InChIInChI=1S/C17H14NO7PS.2Na/c1-22-14-6-11(7-15-16(14)24-9-23-15)17-13(8-18-27-17)10-2-4-12(5-3-10)25-26(19,20)21;;/h2-8H,9H2,1H3,(H2,19,20,21);;/q;2*+1/p-2
InChIKeyGKRAHLDPIGQXGO-UHFFFAOYSA-L
MW451.30 g/mol
LogP-3.57
Rot. Bonds5

About disodium;[4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl] phosphate

disodium;[4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl] phosphate (PubChem CID 159512371) has the molecular formula C17H12NNa2O7PS and a molecular weight of 451.30 g/mol. Its IUPAC name is disodium;[4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl] phosphate.

Molecular Properties

Compound Namedisodium;[4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl] phosphate
PubChem CID159512371
Molecular FormulaC17H12NNa2O7PS
Molecular Weight451.30 g/mol
Exact Mass450.99
IUPAC Namedisodium;[4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl] phosphate
SMILESCOc1cc(-c2sncc2-c2ccc(OP(=O)([O-])[O-])cc2)cc2c1OCO2.[Na+].[Na+]
InChIInChI=1S/C17H14NO7PS.2Na/c1-22-14-6-11(7-15-16(14)24-9-23-15)17-13(8-18-27-17)10-2-4-12(5-3-10)25-26(19,20)21;;/h2-8H,9H2,1H3,(H2,19,20,21);;/q;2*+1/p-2
InChIKeyGKRAHLDPIGQXGO-UHFFFAOYSA-L
XLogP-3.57
TPSA113.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.30
LogP ≤ 5-3.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze disodium;[4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl] phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane
CID 159665485
disodium;[5-methoxy-2-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate
CID 161397723
disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane
CID 157462411
O-[4-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-2-ium-4-yl]phenyl]hydroxylamine
CID 147004068
[5-methoxy-2-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate
CID 66678658
2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-3-yl]benzenethiol
CID 90824771
5-[3,5-dimethoxy-4-(methylperoxymethyl)phenyl]-4-(4-methoxyphenyl)-1,2-thiazole
CID 88882073
5-(7-methoxy-1,3-benzodioxol-5-yl)-4-pyrimidin-5-yl-1,2-oxazole
CID 58178077
2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]benzoate
CID 58712055
diamino [2,3-dimethoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl] phosphate
CID 163743478
2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)pyridazin-4-yl]phenol
CID 172676318
ethyl [2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenyl] hydrogen phosphite
CID 143470075

Frequently Asked Questions

What is the IUPAC name of disodium;[4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl] phosphate?
The IUPAC name of disodium;[4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl] phosphate (CID 159512371) is disodium;[4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl] phosphate.
What is the SMILES notation for disodium;[4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl] phosphate?
The canonical SMILES for disodium;[4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl] phosphate is COc1cc(-c2sncc2-c2ccc(OP(=O)([O-])[O-])cc2)cc2c1OCO2.[Na+].[Na+].
What is the InChIKey of disodium;[4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl] phosphate?
The InChIKey is GKRAHLDPIGQXGO-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H14NO7PS.2Na/c1-22-14-6-11(7-15-16(14)24-9-23-15)17-13(8-18-27-17)10-2-4-12(5-3-10)25-26(19,20)21;;/h2-8H,9H2,1H3,(H2,19,20,21);;/q;2*+1/p-2.
What are the key properties of disodium;[4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl] phosphate?
disodium;[4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl] phosphate has a molecular weight of 451.30 g/mol, XLogP of -3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl] phosphate is sourced from PubChem (CID 159512371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).