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

C18H16NNa2O5PS — CID 162022952

IUPACdisodium;[4-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]phenyl] phosphate
SMILESCOc1cc(-c2sncc2-c2ccc(OP(=O)([O-])[O-])cc2)cc(C)c1C.[Na+].[Na+]
InChIInChI=1S/C18H18NO5PS.2Na/c1-11-8-14(9-17(23-3)12(11)2)18-16(10-19-26-18)13-4-6-15(7-5-13)24-25(20,21)22;;/h4-10H,1-3H3,(H2,20,21,22);;/q;2*+1/p-2
InChIKeyKMPPIBKOOFFEDT-UHFFFAOYSA-L
MW435.35 g/mol
LogP-2.68
Rot. Bonds5

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

disodium;[4-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]phenyl] phosphate (PubChem CID 162022952) has the molecular formula C18H16NNa2O5PS and a molecular weight of 435.35 g/mol. Its IUPAC name is disodium;[4-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]phenyl] phosphate.

Molecular Properties

Compound Namedisodium;[4-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]phenyl] phosphate
PubChem CID162022952
Molecular FormulaC18H16NNa2O5PS
Molecular Weight435.35 g/mol
Exact Mass435.03
IUPAC Namedisodium;[4-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]phenyl] phosphate
SMILESCOc1cc(-c2sncc2-c2ccc(OP(=O)([O-])[O-])cc2)cc(C)c1C.[Na+].[Na+]
InChIInChI=1S/C18H18NO5PS.2Na/c1-11-8-14(9-17(23-3)12(11)2)18-16(10-19-26-18)13-4-6-15(7-5-13)24-25(20,21)22;;/h4-10H,1-3H3,(H2,20,21,22);;/q;2*+1/p-2
InChIKeyKMPPIBKOOFFEDT-UHFFFAOYSA-L
XLogP-2.68
TPSA94.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 5-2.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

disodium;[4-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl] phosphate
CID 159512371
5-[3,5-dimethoxy-4-(methylperoxymethyl)phenyl]-4-(4-methoxyphenyl)-1,2-thiazole
CID 88882073
[(2S)-1-[2-methoxy-5-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]azanium chloride
CID 158911020
5-(3-methoxy-4,5-dimethylphenyl)-4-(4-methoxyphenyl)-1,2-oxazole
CID 58178317
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
[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenyl] sulfite
CID 71172547
[5-[3-(3-methoxy-4,5-dimethylphenyl)triazol-4-yl]-2-methylsulfanylphenyl] phosphate
CID 58066611
(2R)-2-amino-N-[2-methoxy-5-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]phenyl]-3-(3H-pyrrol-4-yl)propanamide
CID 162173210
ethyl [2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenyl] hydrogen phosphite
CID 143470075
CID 87134307
CID 87134307
5-(3-methoxy-4,5-dimethylphenyl)-4-(4-methylsulfanylphenyl)-1,2-oxazole
CID 58178270
4-(4-nitrosophenyl)-5-(3,4,5-triethylphenyl)-1,2-thiazole
CID 88580193

Frequently Asked Questions

What is the IUPAC name of disodium;[4-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]phenyl] phosphate?
The IUPAC name of disodium;[4-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]phenyl] phosphate (CID 162022952) is disodium;[4-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]phenyl] phosphate.
What is the SMILES notation for disodium;[4-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]phenyl] phosphate?
The canonical SMILES for disodium;[4-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]phenyl] phosphate is COc1cc(-c2sncc2-c2ccc(OP(=O)([O-])[O-])cc2)cc(C)c1C.[Na+].[Na+].
What is the InChIKey of disodium;[4-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]phenyl] phosphate?
The InChIKey is KMPPIBKOOFFEDT-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H18NO5PS.2Na/c1-11-8-14(9-17(23-3)12(11)2)18-16(10-19-26-18)13-4-6-15(7-5-13)24-25(20,21)22;;/h4-10H,1-3H3,(H2,20,21,22);;/q;2*+1/p-2.
What are the key properties of disodium;[4-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]phenyl] phosphate?
disodium;[4-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]phenyl] phosphate has a molecular weight of 435.35 g/mol, XLogP of -2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[4-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]phenyl] phosphate is sourced from PubChem (CID 162022952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).