[4-[[3-propan-2-yloxy-5-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]methyl]phenyl]phosphonic acid

C19H20N3O6PS — CID 126755018

IUPAC[4-[[3-propan-2-yloxy-5-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]methyl]phenyl]phosphonic acid
SMILESCC(C)Oc1cc(OCc2ccc(P(=O)(O)O)cc2)cc(C(=O)Nc2nncs2)c1
InChIInChI=1S/C19H20N3O6PS/c1-12(2)28-16-8-14(18(23)21-19-22-20-11-30-19)7-15(9-16)27-10-13-3-5-17(6-4-13)29(24,25)26/h3-9,11-12H,10H2,1-2H3,(H,21,22,23)(H2,24,25,26)
InChIKeyLFZDPGZVGQTQCY-UHFFFAOYSA-N
MW449.43 g/mol
LogP2.96
Rot. Bonds8

About [4-[[3-propan-2-yloxy-5-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]methyl]phenyl]phosphonic acid

[4-[[3-propan-2-yloxy-5-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]methyl]phenyl]phosphonic acid (PubChem CID 126755018) has the molecular formula C19H20N3O6PS and a molecular weight of 449.43 g/mol. Its IUPAC name is [4-[[3-propan-2-yloxy-5-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]methyl]phenyl]phosphonic acid.

Molecular Properties

Compound Name[4-[[3-propan-2-yloxy-5-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]methyl]phenyl]phosphonic acid
PubChem CID126755018
Molecular FormulaC19H20N3O6PS
Molecular Weight449.43 g/mol
Exact Mass449.08
IUPAC Name[4-[[3-propan-2-yloxy-5-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]methyl]phenyl]phosphonic acid
SMILESCC(C)Oc1cc(OCc2ccc(P(=O)(O)O)cc2)cc(C(=O)Nc2nncs2)c1
InChIInChI=1S/C19H20N3O6PS/c1-12(2)28-16-8-14(18(23)21-19-22-20-11-30-19)7-15(9-16)27-10-13-3-5-17(6-4-13)29(24,25)26/h3-9,11-12H,10H2,1-2H3,(H,21,22,23)(H2,24,25,26)
InChIKeyLFZDPGZVGQTQCY-UHFFFAOYSA-N
XLogP2.96
TPSA130.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-[[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]methyl]furan-2-yl]phosphonic acid
CID 58528876
[2-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]pyrimidin-5-yl]phosphonic acid
CID 58528871
[4-[3-propan-2-yloxy-5-(pyrazin-2-ylcarbamoyl)phenoxy]phenyl]phosphonic acid
CID 118041305
3-amino-5-methoxy-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 78985107
[3-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]methylphosphonic acid
CID 58529028
3-methoxy-4-(pyridin-4-ylmethoxy)-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 25349706
[4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]phenyl]phosphonic acid
CID 58528963
3-[4-[bis[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 58528874
methyl N-[[4-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]methyl]carbamate
CID 23093077
3-(2-methylpropoxy)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]-5-propan-2-yloxybenzamide
CID 59735852
3-[(2-fluorophenyl)methoxy]-5-propan-2-yloxy-N-pyridin-2-ylbenzamide
CID 59735848
tert-butyl 3-[(3-phenylmethoxy-5-propan-2-yloxybenzoyl)amino]pyrazole-1-carboxylate
CID 57469201

Frequently Asked Questions

What is the IUPAC name of [4-[[3-propan-2-yloxy-5-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]methyl]phenyl]phosphonic acid?
The IUPAC name of [4-[[3-propan-2-yloxy-5-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]methyl]phenyl]phosphonic acid (CID 126755018) is [4-[[3-propan-2-yloxy-5-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]methyl]phenyl]phosphonic acid.
What is the SMILES notation for [4-[[3-propan-2-yloxy-5-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]methyl]phenyl]phosphonic acid?
The canonical SMILES for [4-[[3-propan-2-yloxy-5-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]methyl]phenyl]phosphonic acid is CC(C)Oc1cc(OCc2ccc(P(=O)(O)O)cc2)cc(C(=O)Nc2nncs2)c1.
What is the InChIKey of [4-[[3-propan-2-yloxy-5-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]methyl]phenyl]phosphonic acid?
The InChIKey is LFZDPGZVGQTQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N3O6PS/c1-12(2)28-16-8-14(18(23)21-19-22-20-11-30-19)7-15(9-16)27-10-13-3-5-17(6-4-13)29(24,25)26/h3-9,11-12H,10H2,1-2H3,(H,21,22,23)(H2,24,25,26).
What are the key properties of [4-[[3-propan-2-yloxy-5-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]methyl]phenyl]phosphonic acid?
[4-[[3-propan-2-yloxy-5-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]methyl]phenyl]phosphonic acid has a molecular weight of 449.43 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-propan-2-yloxy-5-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]methyl]phenyl]phosphonic acid is sourced from PubChem (CID 126755018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).