2-bromo-4-[(E)-[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-methoxyphenol

C16H12BrN3O3S — CID 135503909

IUPAC2-bromo-4-[(E)-[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-methoxyphenol
SMILESCOc1cc(/C=N/c2nnc(-c3ccccc3O)s2)cc(Br)c1O
InChIInChI=1S/C16H12BrN3O3S/c1-23-13-7-9(6-11(17)14(13)22)8-18-16-20-19-15(24-16)10-4-2-3-5-12(10)21/h2-8,21-22H,1H3/b18-8+
InChIKeyGWCOTXQZMLVZKY-QGMBQPNBSA-N
MW406.26 g/mol
LogP4.14
Rot. Bonds4

About 2-bromo-4-[(E)-[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-methoxyphenol

2-bromo-4-[(E)-[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-methoxyphenol (PubChem CID 135503909) has the molecular formula C16H12BrN3O3S and a molecular weight of 406.26 g/mol. Its IUPAC name is 2-bromo-4-[(E)-[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-bromo-4-[(E)-[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-methoxyphenol
PubChem CID135503909
Molecular FormulaC16H12BrN3O3S
Molecular Weight406.26 g/mol
Exact Mass404.98
IUPAC Name2-bromo-4-[(E)-[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-methoxyphenol
SMILESCOc1cc(/C=N/c2nnc(-c3ccccc3O)s2)cc(Br)c1O
InChIInChI=1S/C16H12BrN3O3S/c1-23-13-7-9(6-11(17)14(13)22)8-18-16-20-19-15(24-16)10-4-2-3-5-12(10)21/h2-8,21-22H,1H3/b18-8+
InChIKeyGWCOTXQZMLVZKY-QGMBQPNBSA-N
XLogP4.14
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(E)-[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-methoxyphenol?
The IUPAC name of 2-bromo-4-[(E)-[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-methoxyphenol (CID 135503909) is 2-bromo-4-[(E)-[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-methoxyphenol.
What is the SMILES notation for 2-bromo-4-[(E)-[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-methoxyphenol?
The canonical SMILES for 2-bromo-4-[(E)-[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-methoxyphenol is COc1cc(/C=N/c2nnc(-c3ccccc3O)s2)cc(Br)c1O.
What is the InChIKey of 2-bromo-4-[(E)-[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-methoxyphenol?
The InChIKey is GWCOTXQZMLVZKY-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H12BrN3O3S/c1-23-13-7-9(6-11(17)14(13)22)8-18-16-20-19-15(24-16)10-4-2-3-5-12(10)21/h2-8,21-22H,1H3/b18-8+.
What are the key properties of 2-bromo-4-[(E)-[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-methoxyphenol?
2-bromo-4-[(E)-[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-methoxyphenol has a molecular weight of 406.26 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(E)-[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 135503909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).