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

C16H12N2O2S — CID 137241590

IUPAC3-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]benzene-1,2-diol
SMILESOc1cccc(/C=N/c2nc(-c3ccccc3)cs2)c1O
InChIInChI=1S/C16H12N2O2S/c19-14-8-4-7-12(15(14)20)9-17-16-18-13(10-21-16)11-5-2-1-3-6-11/h1-10,19-20H/b17-9+
InChIKeyBVUCYYIGPMTQPK-RQZCQDPDSA-N
MW296.35 g/mol
LogP3.97
Rot. Bonds3

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

3-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]benzene-1,2-diol (PubChem CID 137241590) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]benzene-1,2-diol
PubChem CID137241590
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name3-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]benzene-1,2-diol
SMILESOc1cccc(/C=N/c2nc(-c3ccccc3)cs2)c1O
InChIInChI=1S/C16H12N2O2S/c19-14-8-4-7-12(15(14)20)9-17-16-18-13(10-21-16)11-5-2-1-3-6-11/h1-10,19-20H/b17-9+
InChIKeyBVUCYYIGPMTQPK-RQZCQDPDSA-N
XLogP3.97
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]benzene-1,2-diol?
The IUPAC name of 3-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]benzene-1,2-diol (CID 137241590) is 3-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]benzene-1,2-diol?
The canonical SMILES for 3-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]benzene-1,2-diol is Oc1cccc(/C=N/c2nc(-c3ccccc3)cs2)c1O.
What is the InChIKey of 3-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]benzene-1,2-diol?
The InChIKey is BVUCYYIGPMTQPK-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H12N2O2S/c19-14-8-4-7-12(15(14)20)9-17-16-18-13(10-21-16)11-5-2-1-3-6-11/h1-10,19-20H/b17-9+.
What are the key properties of 3-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]benzene-1,2-diol?
3-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]benzene-1,2-diol has a molecular weight of 296.35 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 137241590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).