2-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]benzene-1,4-diol bromide

C14H15BrN2O2S — CID 140519769

IUPAC2-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]benzene-1,4-diol bromide
SMILESC=CC[n+]1nc(C)sc1C=Cc1cc(O)ccc1O.[Br-]
InChIInChI=1S/C14H14N2O2S.BrH/c1-3-8-16-14(19-10(2)15-16)7-4-11-9-12(17)5-6-13(11)18;/h3-7,9,17H,1,8H2,2H3;1H
InChIKeyLDJBNIKTEBQOME-UHFFFAOYSA-N
MW355.26 g/mol
LogP-0.49
Rot. Bonds4

About 2-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]benzene-1,4-diol bromide

2-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]benzene-1,4-diol bromide (PubChem CID 140519769) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is 2-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]benzene-1,4-diol bromide.

Molecular Properties

Compound Name2-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]benzene-1,4-diol bromide
PubChem CID140519769
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Name2-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]benzene-1,4-diol bromide
SMILESC=CC[n+]1nc(C)sc1C=Cc1cc(O)ccc1O.[Br-]
InChIInChI=1S/C14H14N2O2S.BrH/c1-3-8-16-14(19-10(2)15-16)7-4-11-9-12(17)5-6-13(11)18;/h3-7,9,17H,1,8H2,2H3;1H
InChIKeyLDJBNIKTEBQOME-UHFFFAOYSA-N
XLogP-0.49
TPSA57.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'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 2-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]benzene-1,4-diol bromide?
The IUPAC name of 2-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]benzene-1,4-diol bromide (CID 140519769) is 2-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]benzene-1,4-diol bromide.
What is the SMILES notation for 2-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]benzene-1,4-diol bromide?
The canonical SMILES for 2-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]benzene-1,4-diol bromide is C=CC[n+]1nc(C)sc1C=Cc1cc(O)ccc1O.[Br-].
What is the InChIKey of 2-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]benzene-1,4-diol bromide?
The InChIKey is LDJBNIKTEBQOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S.BrH/c1-3-8-16-14(19-10(2)15-16)7-4-11-9-12(17)5-6-13(11)18;/h3-7,9,17H,1,8H2,2H3;1H.
What are the key properties of 2-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]benzene-1,4-diol bromide?
2-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]benzene-1,4-diol bromide has a molecular weight of 355.26 g/mol, XLogP of -0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]benzene-1,4-diol bromide is sourced from PubChem (CID 140519769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).