4-[(E)-2-(3-methyl-4-phenyl-1,3-thiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol

C18H16NO2S+ — CID 58130886

IUPAC4-[(E)-2-(3-methyl-4-phenyl-1,3-thiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol
SMILESC[n+]1c(-c2ccccc2)csc1/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C18H15NO2S/c1-19-15(14-5-3-2-4-6-14)12-22-18(19)10-8-13-7-9-16(20)17(21)11-13/h2-12,21H,1H3/p+1
InChIKeyISRKTNMIANPVTK-UHFFFAOYSA-O
MW310.40 g/mol
LogP3.82
Rot. Bonds3

About 4-[(E)-2-(3-methyl-4-phenyl-1,3-thiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol

4-[(E)-2-(3-methyl-4-phenyl-1,3-thiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol (PubChem CID 58130886) has the molecular formula C18H16NO2S+ and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-[(E)-2-(3-methyl-4-phenyl-1,3-thiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-2-(3-methyl-4-phenyl-1,3-thiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol
PubChem CID58130886
Molecular FormulaC18H16NO2S+
Molecular Weight310.40 g/mol
Exact Mass310.09
IUPAC Name4-[(E)-2-(3-methyl-4-phenyl-1,3-thiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol
SMILESC[n+]1c(-c2ccccc2)csc1/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C18H15NO2S/c1-19-15(14-5-3-2-4-6-14)12-22-18(19)10-8-13-7-9-16(20)17(21)11-13/h2-12,21H,1H3/p+1
InChIKeyISRKTNMIANPVTK-UHFFFAOYSA-O
XLogP3.82
TPSA44.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3-methyl-4-phenyl-1,3-thiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol?
The IUPAC name of 4-[(E)-2-(3-methyl-4-phenyl-1,3-thiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol (CID 58130886) is 4-[(E)-2-(3-methyl-4-phenyl-1,3-thiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(E)-2-(3-methyl-4-phenyl-1,3-thiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol?
The canonical SMILES for 4-[(E)-2-(3-methyl-4-phenyl-1,3-thiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol is C[n+]1c(-c2ccccc2)csc1/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(E)-2-(3-methyl-4-phenyl-1,3-thiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol?
The InChIKey is ISRKTNMIANPVTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15NO2S/c1-19-15(14-5-3-2-4-6-14)12-22-18(19)10-8-13-7-9-16(20)17(21)11-13/h2-12,21H,1H3/p+1.
What are the key properties of 4-[(E)-2-(3-methyl-4-phenyl-1,3-thiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol?
4-[(E)-2-(3-methyl-4-phenyl-1,3-thiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol has a molecular weight of 310.40 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-methyl-4-phenyl-1,3-thiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol is sourced from PubChem (CID 58130886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).