4-[5-[(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol

C15H11N3O3S — CID 169094408

IUPAC4-[5-[(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol
SMILESOc1ccc(C=Nc2nnc(-c3ccc(O)c(O)c3)s2)cc1
InChIInChI=1S/C15H11N3O3S/c19-11-4-1-9(2-5-11)8-16-15-18-17-14(22-15)10-3-6-12(20)13(21)7-10/h1-8,19-21H
InChIKeyHMLTVCSMAWEWCH-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.07
Rot. Bonds3

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

4-[5-[(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol (PubChem CID 169094408) has the molecular formula C15H11N3O3S and a molecular weight of 313.34 g/mol. Its IUPAC name is 4-[5-[(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[5-[(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol
PubChem CID169094408
Molecular FormulaC15H11N3O3S
Molecular Weight313.34 g/mol
Exact Mass313.05
IUPAC Name4-[5-[(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol
SMILESOc1ccc(C=Nc2nnc(-c3ccc(O)c(O)c3)s2)cc1
InChIInChI=1S/C15H11N3O3S/c19-11-4-1-9(2-5-11)8-16-15-18-17-14(22-15)10-3-6-12(20)13(21)7-10/h1-8,19-21H
InChIKeyHMLTVCSMAWEWCH-UHFFFAOYSA-N
XLogP3.07
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.07
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': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[5-[(3-chlorophenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol
CID 169094409
(E)-1-(4-methylphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine
CID 12690429
(E)-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)methanimine
CID 54590014
4-[[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]iminomethyl]phenol
CID 137088957
3-[5-[(3-fluorophenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol
CID 175939862
5-octoxy-2-[(E)-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]phenol
CID 177478142
(E)-1-(7-bromo-1,3-benzodioxol-5-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine
CID 171980448
4-[5-(methylaminomethyl)-1,3,4-thiadiazol-2-yl]benzene-1,2-diol
CID 136885725
2,4-dichloro-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol
CID 137279187
4-[[5-[[5-[(2,4-dihydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]benzene-1,3-diol
CID 5211973
2-bromo-4-[(E)-[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-methoxyphenol
CID 135503909
2-methoxy-6-[(E)-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]phenol
CID 135830157

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol?
The IUPAC name of 4-[5-[(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol (CID 169094408) is 4-[5-[(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[5-[(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol?
The canonical SMILES for 4-[5-[(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol is Oc1ccc(C=Nc2nnc(-c3ccc(O)c(O)c3)s2)cc1.
What is the InChIKey of 4-[5-[(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol?
The InChIKey is HMLTVCSMAWEWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S/c19-11-4-1-9(2-5-11)8-16-15-18-17-14(22-15)10-3-6-12(20)13(21)7-10/h1-8,19-21H.
What are the key properties of 4-[5-[(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol?
4-[5-[(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol has a molecular weight of 313.34 g/mol, XLogP of 3.07, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol is sourced from PubChem (CID 169094408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).