[3-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]methylphosphonic acid

C20H21N2O6PS — CID 58529028

IUPAC[3-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]methylphosphonic acid
SMILESCC(C)Oc1cc(Oc2cccc(CP(=O)(O)O)c2)cc(C(=O)Nc2nccs2)c1
InChIInChI=1S/C20H21N2O6PS/c1-13(2)27-17-9-15(19(23)22-20-21-6-7-30-20)10-18(11-17)28-16-5-3-4-14(8-16)12-29(24,25)26/h3-11,13H,12H2,1-2H3,(H,21,22,23)(H2,24,25,26)
InChIKeyYYYCHRQBLRCDIA-UHFFFAOYSA-N
MW448.44 g/mol
LogP4.65
Rot. Bonds8

About [3-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]methylphosphonic acid

[3-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]methylphosphonic acid (PubChem CID 58529028) has the molecular formula C20H21N2O6PS and a molecular weight of 448.44 g/mol. Its IUPAC name is [3-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[3-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]methylphosphonic acid
PubChem CID58529028
Molecular FormulaC20H21N2O6PS
Molecular Weight448.44 g/mol
Exact Mass448.09
IUPAC Name[3-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]methylphosphonic acid
SMILESCC(C)Oc1cc(Oc2cccc(CP(=O)(O)O)c2)cc(C(=O)Nc2nccs2)c1
InChIInChI=1S/C20H21N2O6PS/c1-13(2)27-17-9-15(19(23)22-20-21-6-7-30-20)10-18(11-17)28-16-5-3-4-14(8-16)12-29(24,25)26/h3-11,13H,12H2,1-2H3,(H,21,22,23)(H2,24,25,26)
InChIKeyYYYCHRQBLRCDIA-UHFFFAOYSA-N
XLogP4.65
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[[4-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]methyl]carbamate
CID 23093077
3-[4-(1-hydroxypropyl)phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 10431822
[2-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]pyrimidin-5-yl]phosphonic acid
CID 58528871
3-[4-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 11190565
3-[3-(2-methoxyethylcarbamoyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide
CID 58133624
propan-2-yl (2S)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-[4-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]phosphoryl]amino]propanoate
CID 58528848
[5-[[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]methyl]furan-2-yl]phosphonic acid
CID 58528876
3-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 59736078
4-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 762358
3-[4-(oxan-4-ylmethylcarbamoyl)phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 11363946
2-(3-fluorophenoxy)-6-propan-2-yloxy-N-(1,3-thiazol-2-yl)pyridine-4-carboxamide
CID 87419854
3-[4-[bis[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 58528874

Frequently Asked Questions

What is the IUPAC name of [3-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]methylphosphonic acid?
The IUPAC name of [3-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]methylphosphonic acid (CID 58529028) is [3-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]methylphosphonic acid.
What is the SMILES notation for [3-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]methylphosphonic acid?
The canonical SMILES for [3-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]methylphosphonic acid is CC(C)Oc1cc(Oc2cccc(CP(=O)(O)O)c2)cc(C(=O)Nc2nccs2)c1.
What is the InChIKey of [3-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]methylphosphonic acid?
The InChIKey is YYYCHRQBLRCDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N2O6PS/c1-13(2)27-17-9-15(19(23)22-20-21-6-7-30-20)10-18(11-17)28-16-5-3-4-14(8-16)12-29(24,25)26/h3-11,13H,12H2,1-2H3,(H,21,22,23)(H2,24,25,26).
What are the key properties of [3-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]methylphosphonic acid?
[3-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]methylphosphonic acid has a molecular weight of 448.44 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]methylphosphonic acid is sourced from PubChem (CID 58529028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).