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

C12H13N3O2S — CID 618757

IUPAC2-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-6-methoxyphenol
SMILESCCc1nnc(N=Cc2cccc(OC)c2O)s1
InChIInChI=1S/C12H13N3O2S/c1-3-10-14-15-12(18-10)13-7-8-5-4-6-9(17-2)11(8)16/h4-7,16H,3H2,1-2H3
InChIKeyQYSWDILCDHAVMW-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.57
Rot. Bonds4

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

2-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-6-methoxyphenol (PubChem CID 618757) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-6-methoxyphenol
PubChem CID618757
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-6-methoxyphenol
SMILESCCc1nnc(N=Cc2cccc(OC)c2O)s1
InChIInChI=1S/C12H13N3O2S/c1-3-10-14-15-12(18-10)13-7-8-5-4-6-9(17-2)11(8)16/h4-7,16H,3H2,1-2H3
InChIKeyQYSWDILCDHAVMW-UHFFFAOYSA-N
XLogP2.57
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.57
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-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-6-methoxyphenol?
The IUPAC name of 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-6-methoxyphenol (CID 618757) is 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-6-methoxyphenol.
What is the SMILES notation for 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-6-methoxyphenol?
The canonical SMILES for 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-6-methoxyphenol is CCc1nnc(N=Cc2cccc(OC)c2O)s1.
What is the InChIKey of 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-6-methoxyphenol?
The InChIKey is QYSWDILCDHAVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-3-10-14-15-12(18-10)13-7-8-5-4-6-9(17-2)11(8)16/h4-7,16H,3H2,1-2H3.
What are the key properties of 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-6-methoxyphenol?
2-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-6-methoxyphenol has a molecular weight of 263.32 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 618757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).