2-ethoxy-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol

C13H17N3O2S — CID 107648041

IUPAC2-ethoxy-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol
SMILESCCOc1cc(CNc2nnc(CC)s2)ccc1O
InChIInChI=1S/C13H17N3O2S/c1-3-12-15-16-13(19-12)14-8-9-5-6-10(17)11(7-9)18-4-2/h5-7,17H,3-4,8H2,1-2H3,(H,14,16)
InChIKeyZSLLIFUHWMOUFW-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.82
Rot. Bonds6

About 2-ethoxy-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol

2-ethoxy-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol (PubChem CID 107648041) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-ethoxy-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-ethoxy-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol
PubChem CID107648041
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name2-ethoxy-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol
SMILESCCOc1cc(CNc2nnc(CC)s2)ccc1O
InChIInChI=1S/C13H17N3O2S/c1-3-12-15-16-13(19-12)14-8-9-5-6-10(17)11(7-9)18-4-2/h5-7,17H,3-4,8H2,1-2H3,(H,14,16)
InChIKeyZSLLIFUHWMOUFW-UHFFFAOYSA-N
XLogP2.82
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol?
The IUPAC name of 2-ethoxy-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol (CID 107648041) is 2-ethoxy-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol.
What is the SMILES notation for 2-ethoxy-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol?
The canonical SMILES for 2-ethoxy-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol is CCOc1cc(CNc2nnc(CC)s2)ccc1O.
What is the InChIKey of 2-ethoxy-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol?
The InChIKey is ZSLLIFUHWMOUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-3-12-15-16-13(19-12)14-8-9-5-6-10(17)11(7-9)18-4-2/h5-7,17H,3-4,8H2,1-2H3,(H,14,16).
What are the key properties of 2-ethoxy-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol?
2-ethoxy-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol has a molecular weight of 279.37 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol is sourced from PubChem (CID 107648041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).