2-methoxy-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol

C16H13N3O2S — CID 177256293

IUPAC2-methoxy-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol
SMILESCOc1cc(C=Nc2nnc(-c3ccccc3)s2)ccc1O
InChIInChI=1S/C16H13N3O2S/c1-21-14-9-11(7-8-13(14)20)10-17-16-19-18-15(22-16)12-5-3-2-4-6-12/h2-10,20H,1H3
InChIKeyHWRDXRTWXMDGFT-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.67
Rot. Bonds4

About 2-methoxy-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol

2-methoxy-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol (PubChem CID 177256293) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 2-methoxy-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol
PubChem CID177256293
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name2-methoxy-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol
SMILESCOc1cc(C=Nc2nnc(-c3ccccc3)s2)ccc1O
InChIInChI=1S/C16H13N3O2S/c1-21-14-9-11(7-8-13(14)20)10-17-16-19-18-15(22-16)12-5-3-2-4-6-12/h2-10,20H,1H3
InChIKeyHWRDXRTWXMDGFT-UHFFFAOYSA-N
XLogP3.67
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxy-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol?
The IUPAC name of 2-methoxy-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol (CID 177256293) is 2-methoxy-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol.
What is the SMILES notation for 2-methoxy-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol?
The canonical SMILES for 2-methoxy-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol is COc1cc(C=Nc2nnc(-c3ccccc3)s2)ccc1O.
What is the InChIKey of 2-methoxy-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol?
The InChIKey is HWRDXRTWXMDGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-21-14-9-11(7-8-13(14)20)10-17-16-19-18-15(22-16)12-5-3-2-4-6-12/h2-10,20H,1H3.
What are the key properties of 2-methoxy-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol?
2-methoxy-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol has a molecular weight of 311.37 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol is sourced from PubChem (CID 177256293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).