4-[[5-(3-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]benzene-1,2-diol

C16H15N3O3S — CID 142235706

IUPAC4-[[5-(3-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]benzene-1,2-diol
SMILESCCOc1cccc(-c2nnc(Nc3ccc(O)c(O)c3)s2)c1
InChIInChI=1S/C16H15N3O3S/c1-2-22-12-5-3-4-10(8-12)15-18-19-16(23-15)17-11-6-7-13(20)14(21)9-11/h3-9,20-21H,2H2,1H3,(H,17,19)
InChIKeyNWQJTQOQEFQSEY-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.76
Rot. Bonds5

About 4-[[5-(3-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]benzene-1,2-diol

4-[[5-(3-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]benzene-1,2-diol (PubChem CID 142235706) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 4-[[5-(3-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[5-(3-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]benzene-1,2-diol
PubChem CID142235706
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name4-[[5-(3-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]benzene-1,2-diol
SMILESCCOc1cccc(-c2nnc(Nc3ccc(O)c(O)c3)s2)c1
InChIInChI=1S/C16H15N3O3S/c1-2-22-12-5-3-4-10(8-12)15-18-19-16(23-15)17-11-6-7-13(20)14(21)9-11/h3-9,20-21H,2H2,1H3,(H,17,19)
InChIKeyNWQJTQOQEFQSEY-UHFFFAOYSA-N
XLogP3.76
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]benzene-1,2-diol?
The IUPAC name of 4-[[5-(3-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]benzene-1,2-diol (CID 142235706) is 4-[[5-(3-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]benzene-1,2-diol.
What is the SMILES notation for 4-[[5-(3-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]benzene-1,2-diol?
The canonical SMILES for 4-[[5-(3-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]benzene-1,2-diol is CCOc1cccc(-c2nnc(Nc3ccc(O)c(O)c3)s2)c1.
What is the InChIKey of 4-[[5-(3-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]benzene-1,2-diol?
The InChIKey is NWQJTQOQEFQSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-2-22-12-5-3-4-10(8-12)15-18-19-16(23-15)17-11-6-7-13(20)14(21)9-11/h3-9,20-21H,2H2,1H3,(H,17,19).
What are the key properties of 4-[[5-(3-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]benzene-1,2-diol?
4-[[5-(3-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]benzene-1,2-diol has a molecular weight of 329.38 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]benzene-1,2-diol is sourced from PubChem (CID 142235706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).