ethyl-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-3-yl]phenoxy]phosphinic acid

C21H24NO7PS — CID 90769198

IUPACethyl-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-3-yl]phenoxy]phosphinic acid
SMILESCCP(=O)(O)Oc1cc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)sn2)ccc1OC
InChIInChI=1S/C21H24NO7PS/c1-6-30(23,24)29-17-9-13(7-8-16(17)25-2)15-12-20(31-22-15)14-10-18(26-3)21(28-5)19(11-14)27-4/h7-12H,6H2,1-5H3,(H,23,24)
InChIKeyWHFFHNGFJXWSQG-UHFFFAOYSA-N
MW465.46 g/mol
LogP5.10
Rot. Bonds9

About ethyl-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-3-yl]phenoxy]phosphinic acid

ethyl-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-3-yl]phenoxy]phosphinic acid (PubChem CID 90769198) has the molecular formula C21H24NO7PS and a molecular weight of 465.46 g/mol. Its IUPAC name is ethyl-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-3-yl]phenoxy]phosphinic acid.

Molecular Properties

Compound Nameethyl-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-3-yl]phenoxy]phosphinic acid
PubChem CID90769198
Molecular FormulaC21H24NO7PS
Molecular Weight465.46 g/mol
Exact Mass465.10
IUPAC Nameethyl-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-3-yl]phenoxy]phosphinic acid
SMILESCCP(=O)(O)Oc1cc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)sn2)ccc1OC
InChIInChI=1S/C21H24NO7PS/c1-6-30(23,24)29-17-9-13(7-8-16(17)25-2)15-12-20(31-22-15)14-10-18(26-3)21(28-5)19(11-14)27-4/h7-12H,6H2,1-5H3,(H,23,24)
InChIKeyWHFFHNGFJXWSQG-UHFFFAOYSA-N
XLogP5.10
TPSA96.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.46
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-3-yl]phenoxy]phosphinic acid?
The IUPAC name of ethyl-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-3-yl]phenoxy]phosphinic acid (CID 90769198) is ethyl-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-3-yl]phenoxy]phosphinic acid.
What is the SMILES notation for ethyl-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-3-yl]phenoxy]phosphinic acid?
The canonical SMILES for ethyl-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-3-yl]phenoxy]phosphinic acid is CCP(=O)(O)Oc1cc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)sn2)ccc1OC.
What is the InChIKey of ethyl-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-3-yl]phenoxy]phosphinic acid?
The InChIKey is WHFFHNGFJXWSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24NO7PS/c1-6-30(23,24)29-17-9-13(7-8-16(17)25-2)15-12-20(31-22-15)14-10-18(26-3)21(28-5)19(11-14)27-4/h7-12H,6H2,1-5H3,(H,23,24).
What are the key properties of ethyl-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-3-yl]phenoxy]phosphinic acid?
ethyl-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-3-yl]phenoxy]phosphinic acid has a molecular weight of 465.46 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-3-yl]phenoxy]phosphinic acid is sourced from PubChem (CID 90769198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).