2-ethoxy-6-[(E)-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol

C12H13N3O2S2 — CID 135544964

IUPAC2-ethoxy-6-[(E)-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol
SMILESCCOc1cccc(/C=N/c2nnc(SC)s2)c1O
InChIInChI=1S/C12H13N3O2S2/c1-3-17-9-6-4-5-8(10(9)16)7-13-11-14-15-12(18-2)19-11/h4-7,16H,3H2,1-2H3/b13-7+
InChIKeySLXRBIJOJVHOKU-NTUHNPAUSA-N
MW295.39 g/mol
LogP3.11
Rot. Bonds5

About 2-ethoxy-6-[(E)-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol

2-ethoxy-6-[(E)-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol (PubChem CID 135544964) has the molecular formula C12H13N3O2S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-ethoxy-6-[(E)-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2-ethoxy-6-[(E)-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol
PubChem CID135544964
Molecular FormulaC12H13N3O2S2
Molecular Weight295.39 g/mol
Exact Mass295.04
IUPAC Name2-ethoxy-6-[(E)-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol
SMILESCCOc1cccc(/C=N/c2nnc(SC)s2)c1O
InChIInChI=1S/C12H13N3O2S2/c1-3-17-9-6-4-5-8(10(9)16)7-13-11-14-15-12(18-2)19-11/h4-7,16H,3H2,1-2H3/b13-7+
InChIKeySLXRBIJOJVHOKU-NTUHNPAUSA-N
XLogP3.11
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-ethoxyphenol
CID 6859201
2-{(E)-[(5-amino-1H-tetrazol-1-yl)imino]methyl}-6-methoxyphenol
CID 135589670
4-{(Z)-[(5-amino-1H-tetrazol-1-yl)imino]methyl}-2-ethoxyphenol
CID 135647026
3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135519947
2-[(5-Ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-6-methoxyphenol
CID 618757
2-Ethoxy-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol
CID 2737960
2-Methoxy-6-{[(5-methyl-1,3,4-thiadiazol-2-yl)imino]methyl}phenol
CID 135533155
5-[(5-Amino-1-tetrazolyl)iminomethyl]-2-ethoxyphenol
CID 937175
2-Methoxy-4-(1,3,4-thiadiazol-2-yliminomethyl)phenol
CID 366892
3-[(3-Ethoxy-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2347409
4-{[(5-amino-1H-tetraazol-1-yl)imino]methyl}-2-ethoxyphenol
CID 135504326
(E)-5-[(2-Hydroxy-3-methoxybenzylidene)amino]-1,3,4-thiadiazole-2(3H)-thione
CID 135822089

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-[(E)-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol?
The IUPAC name of 2-ethoxy-6-[(E)-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol (CID 135544964) is 2-ethoxy-6-[(E)-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol.
What is the SMILES notation for 2-ethoxy-6-[(E)-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol?
The canonical SMILES for 2-ethoxy-6-[(E)-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol is CCOc1cccc(/C=N/c2nnc(SC)s2)c1O.
What is the InChIKey of 2-ethoxy-6-[(E)-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol?
The InChIKey is SLXRBIJOJVHOKU-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H13N3O2S2/c1-3-17-9-6-4-5-8(10(9)16)7-13-11-14-15-12(18-2)19-11/h4-7,16H,3H2,1-2H3/b13-7+.
What are the key properties of 2-ethoxy-6-[(E)-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol?
2-ethoxy-6-[(E)-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol has a molecular weight of 295.39 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-[(E)-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol is sourced from PubChem (CID 135544964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).