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

C14H15N2O2S+ — CID 136638696

IUPAC3-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol
SMILESC=CC[n+]1nc(C)sc1C=Cc1cccc(O)c1O
InChIInChI=1S/C14H14N2O2S/c1-3-9-16-13(19-10(2)15-16)8-7-11-5-4-6-12(17)14(11)18/h3-8,17H,1,9H2,2H3/p+1
InChIKeyWCFFKUQKSDVUBY-UHFFFAOYSA-O
MW275.35 g/mol
LogP2.51
Rot. Bonds4

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

3-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol (PubChem CID 136638696) has the molecular formula C14H15N2O2S+ and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol
PubChem CID136638696
Molecular FormulaC14H15N2O2S+
Molecular Weight275.35 g/mol
Exact Mass275.08
IUPAC Name3-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol
SMILESC=CC[n+]1nc(C)sc1C=Cc1cccc(O)c1O
InChIInChI=1S/C14H14N2O2S/c1-3-9-16-13(19-10(2)15-16)8-7-11-5-4-6-12(17)14(11)18/h3-8,17H,1,9H2,2H3/p+1
InChIKeyWCFFKUQKSDVUBY-UHFFFAOYSA-O
XLogP2.51
TPSA57.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tetrakis(fluoro(dioxido)borane);octakis(2-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol)
CID 173182793
2-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]benzene-1,4-diol bromide
CID 140519769
5-methyl-3-prop-2-enyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium
CID 87828617
3-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol
CID 69423081
3-hexa-1,3-dienylbenzene-1,2-diol
CID 139623398
3-dec-1-enylbenzene-1,2-diol
CID 139606028
3-ethenyl-2-methylphenol
CID 22336775
3-(2-isocyanoethenyl)benzene-1,2-diol
CID 54528466
2,3-dihydroxybenzaldehyde
CID 159243971
2,6-bis[(E)-prop-1-enyl]phenol
CID 21472692
3-[2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol
CID 69301541
1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135717163

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol?
The IUPAC name of 3-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol (CID 136638696) is 3-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol.
What is the SMILES notation for 3-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol?
The canonical SMILES for 3-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol is C=CC[n+]1nc(C)sc1C=Cc1cccc(O)c1O.
What is the InChIKey of 3-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol?
The InChIKey is WCFFKUQKSDVUBY-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14N2O2S/c1-3-9-16-13(19-10(2)15-16)8-7-11-5-4-6-12(17)14(11)18/h3-8,17H,1,9H2,2H3/p+1.
What are the key properties of 3-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol?
3-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol has a molecular weight of 275.35 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol is sourced from PubChem (CID 136638696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).