3-methoxy-5-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol

C15H17N2O2S+ — CID 69421938

IUPAC3-methoxy-5-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol
SMILESC=CC[n+]1nc(C)sc1C=Cc1cc(O)cc(OC)c1
InChIInChI=1S/C15H16N2O2S/c1-4-7-17-15(20-11(2)16-17)6-5-12-8-13(18)10-14(9-12)19-3/h4-6,8-10H,1,7H2,2-3H3/p+1
InChIKeyIGXIZVLMPJFFSY-UHFFFAOYSA-O
MW289.38 g/mol
LogP2.81
Rot. Bonds5

About 3-methoxy-5-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol

3-methoxy-5-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol (PubChem CID 69421938) has the molecular formula C15H17N2O2S+ and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-methoxy-5-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol.

Molecular Properties

Compound Name3-methoxy-5-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol
PubChem CID69421938
Molecular FormulaC15H17N2O2S+
Molecular Weight289.38 g/mol
Exact Mass289.10
IUPAC Name3-methoxy-5-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol
SMILESC=CC[n+]1nc(C)sc1C=Cc1cc(O)cc(OC)c1
InChIInChI=1S/C15H16N2O2S/c1-4-7-17-15(20-11(2)16-17)6-5-12-8-13(18)10-14(9-12)19-3/h4-6,8-10H,1,7H2,2-3H3/p+1
InChIKeyIGXIZVLMPJFFSY-UHFFFAOYSA-O
XLogP2.81
TPSA46.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol?
The IUPAC name of 3-methoxy-5-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol (CID 69421938) is 3-methoxy-5-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol.
What is the SMILES notation for 3-methoxy-5-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol?
The canonical SMILES for 3-methoxy-5-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol is C=CC[n+]1nc(C)sc1C=Cc1cc(O)cc(OC)c1.
What is the InChIKey of 3-methoxy-5-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol?
The InChIKey is IGXIZVLMPJFFSY-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16N2O2S/c1-4-7-17-15(20-11(2)16-17)6-5-12-8-13(18)10-14(9-12)19-3/h4-6,8-10H,1,7H2,2-3H3/p+1.
What are the key properties of 3-methoxy-5-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol?
3-methoxy-5-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol has a molecular weight of 289.38 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol is sourced from PubChem (CID 69421938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).