[5-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-1,3,4-thiadiazol-2-yl]phosphonic acid

C19H20N3O8PS2 — CID 58528873

IUPAC[5-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-1,3,4-thiadiazol-2-yl]phosphonic acid
SMILESCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nnc(P(=O)(O)O)s2)c1
InChIInChI=1S/C19H20N3O8PS2/c1-11(2)29-14-8-12(17(23)20-18-21-22-19(32-18)31(24,25)26)9-15(10-14)30-13-4-6-16(7-5-13)33(3,27)28/h4-11H,1-3H3,(H,20,21,23)(H2,24,25,26)
InChIKeyKGAKLBWJNZKNBY-UHFFFAOYSA-N
MW513.49 g/mol
LogP2.58
Rot. Bonds8

About [5-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-1,3,4-thiadiazol-2-yl]phosphonic acid

[5-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-1,3,4-thiadiazol-2-yl]phosphonic acid (PubChem CID 58528873) has the molecular formula C19H20N3O8PS2 and a molecular weight of 513.49 g/mol. Its IUPAC name is [5-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-1,3,4-thiadiazol-2-yl]phosphonic acid.

Molecular Properties

Compound Name[5-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-1,3,4-thiadiazol-2-yl]phosphonic acid
PubChem CID58528873
Molecular FormulaC19H20N3O8PS2
Molecular Weight513.49 g/mol
Exact Mass513.04
IUPAC Name[5-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-1,3,4-thiadiazol-2-yl]phosphonic acid
SMILESCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nnc(P(=O)(O)O)s2)c1
InChIInChI=1S/C19H20N3O8PS2/c1-11(2)29-14-8-12(17(23)20-18-21-22-19(32-18)31(24,25)26)9-15(10-14)30-13-4-6-16(7-5-13)33(3,27)28/h4-11H,1-3H3,(H,20,21,23)(H2,24,25,26)
InChIKeyKGAKLBWJNZKNBY-UHFFFAOYSA-N
XLogP2.58
TPSA165.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.49
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [5-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-1,3,4-thiadiazol-2-yl]phosphonic acid 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

[2-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phosphonic acid
CID 25192862
3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 71021564
N-(5-methyl-2-pyridinyl)-3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzamide
CID 73350645
methyl 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate
CID 59649315
3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,2,4-thiadiazol-5-yl)benzamide
CID 10343697
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzamide
CID 11510975
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 11719585
ethoxy-[[2-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]methyl]phosphinic acid
CID 58266028
3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 87205538
3-(1-hydroxy-3-methylbutan-2-yl)oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 23093081
3-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 45268965
N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide
CID 10028607

Frequently Asked Questions

What is the IUPAC name of [5-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-1,3,4-thiadiazol-2-yl]phosphonic acid?
The IUPAC name of [5-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-1,3,4-thiadiazol-2-yl]phosphonic acid (CID 58528873) is [5-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-1,3,4-thiadiazol-2-yl]phosphonic acid.
What is the SMILES notation for [5-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-1,3,4-thiadiazol-2-yl]phosphonic acid?
The canonical SMILES for [5-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-1,3,4-thiadiazol-2-yl]phosphonic acid is CC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nnc(P(=O)(O)O)s2)c1.
What is the InChIKey of [5-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-1,3,4-thiadiazol-2-yl]phosphonic acid?
The InChIKey is KGAKLBWJNZKNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N3O8PS2/c1-11(2)29-14-8-12(17(23)20-18-21-22-19(32-18)31(24,25)26)9-15(10-14)30-13-4-6-16(7-5-13)33(3,27)28/h4-11H,1-3H3,(H,20,21,23)(H2,24,25,26).
What are the key properties of [5-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-1,3,4-thiadiazol-2-yl]phosphonic acid?
[5-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-1,3,4-thiadiazol-2-yl]phosphonic acid has a molecular weight of 513.49 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-1,3,4-thiadiazol-2-yl]phosphonic acid is sourced from PubChem (CID 58528873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).