6-[3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-4-phenylmethoxyphenyl]hex-5-ynoic acid

C21H20N2O6S — CID 91259492

IUPAC6-[3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-4-phenylmethoxyphenyl]hex-5-ynoic acid
SMILESO=C(O)CCCC#Cc1ccc(OCc2ccccc2)c(N2C=C(O)NS2(=O)=O)c1
InChIInChI=1S/C21H20N2O6S/c24-20-14-23(30(27,28)22-20)18-13-16(7-3-2-6-10-21(25)26)11-12-19(18)29-15-17-8-4-1-5-9-17/h1,4-5,8-9,11-14,22,24H,2,6,10,15H2,(H,25,26)
InChIKeyFMUJLNCKPXPEGU-UHFFFAOYSA-N
MW428.47 g/mol
LogP2.88
Rot. Bonds7

About 6-[3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-4-phenylmethoxyphenyl]hex-5-ynoic acid

6-[3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-4-phenylmethoxyphenyl]hex-5-ynoic acid (PubChem CID 91259492) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is 6-[3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-4-phenylmethoxyphenyl]hex-5-ynoic acid.

Molecular Properties

Compound Name6-[3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-4-phenylmethoxyphenyl]hex-5-ynoic acid
PubChem CID91259492
Molecular FormulaC21H20N2O6S
Molecular Weight428.47 g/mol
Exact Mass428.10
IUPAC Name6-[3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-4-phenylmethoxyphenyl]hex-5-ynoic acid
SMILESO=C(O)CCCC#Cc1ccc(OCc2ccccc2)c(N2C=C(O)NS2(=O)=O)c1
InChIInChI=1S/C21H20N2O6S/c24-20-14-23(30(27,28)22-20)18-13-16(7-3-2-6-10-21(25)26)11-12-19(18)29-15-17-8-4-1-5-9-17/h1,4-5,8-9,11-14,22,24H,2,6,10,15H2,(H,25,26)
InChIKeyFMUJLNCKPXPEGU-UHFFFAOYSA-N
XLogP2.88
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-4-phenylmethoxyphenyl]hex-5-ynoic 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

5-(5-benzyl-2-phenylmethoxyphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91349833
1,1-dioxo-5-[2-phenylmethoxy-4-(3-phenylprop-1-enyl)phenyl]-2H-1,2,5-thiadiazol-3-ol
CID 90975923
5-[4-(furan-3-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91178523
3-[2-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]benzamide
CID 90961949
5-[7-(cyclopenten-1-yl)-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91069982
2-(benzenesulfonamido)-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]propanoic acid
CID 91233335
6-(4-phenylphenyl)hex-5-ynoic acid
CID 15588906
tert-butyl 3-[3-fluoro-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-5-phenylmethoxyphenyl]prop-2-enoate
CID 90771056
methyl 2-[4-[[2-acetamido-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]prop-2-enoyl]amino]butoxy]-6-hydroxybenzoate
CID 91189340
4-(3-methoxy-4-phenylmethoxyphenyl)butanoic acid
CID 117484134
4-(4-bromobut-1-ynyl)-2-phenylmethoxybenzonitrile
CID 170467104
5-[3-hydroxy-7-(3-phenylpropyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 90763645

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-4-phenylmethoxyphenyl]hex-5-ynoic acid?
The IUPAC name of 6-[3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-4-phenylmethoxyphenyl]hex-5-ynoic acid (CID 91259492) is 6-[3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-4-phenylmethoxyphenyl]hex-5-ynoic acid.
What is the SMILES notation for 6-[3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-4-phenylmethoxyphenyl]hex-5-ynoic acid?
The canonical SMILES for 6-[3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-4-phenylmethoxyphenyl]hex-5-ynoic acid is O=C(O)CCCC#Cc1ccc(OCc2ccccc2)c(N2C=C(O)NS2(=O)=O)c1.
What is the InChIKey of 6-[3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-4-phenylmethoxyphenyl]hex-5-ynoic acid?
The InChIKey is FMUJLNCKPXPEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6S/c24-20-14-23(30(27,28)22-20)18-13-16(7-3-2-6-10-21(25)26)11-12-19(18)29-15-17-8-4-1-5-9-17/h1,4-5,8-9,11-14,22,24H,2,6,10,15H2,(H,25,26).
What are the key properties of 6-[3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-4-phenylmethoxyphenyl]hex-5-ynoic acid?
6-[3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-4-phenylmethoxyphenyl]hex-5-ynoic acid has a molecular weight of 428.47 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-4-phenylmethoxyphenyl]hex-5-ynoic acid is sourced from PubChem (CID 91259492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).