4-[2-(benzylamino)-1,3-thiazol-4-yl]benzene-1,2-diol

C16H14N2O2S — CID 1075900

IUPAC4-[2-(benzylamino)-1,3-thiazol-4-yl]benzene-1,2-diol
SMILESOc1ccc(-c2csc(NCc3ccccc3)n2)cc1O
InChIInChI=1S/C16H14N2O2S/c19-14-7-6-12(8-15(14)20)13-10-21-16(18-13)17-9-11-4-2-1-3-5-11/h1-8,10,19-20H,9H2,(H,17,18)
InChIKeyZNBCCRUMQPZZES-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.83
Rot. Bonds4

About 4-[2-(benzylamino)-1,3-thiazol-4-yl]benzene-1,2-diol

4-[2-(benzylamino)-1,3-thiazol-4-yl]benzene-1,2-diol (PubChem CID 1075900) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 4-[2-(benzylamino)-1,3-thiazol-4-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-(benzylamino)-1,3-thiazol-4-yl]benzene-1,2-diol
PubChem CID1075900
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name4-[2-(benzylamino)-1,3-thiazol-4-yl]benzene-1,2-diol
SMILESOc1ccc(-c2csc(NCc3ccccc3)n2)cc1O
InChIInChI=1S/C16H14N2O2S/c19-14-7-6-12(8-15(14)20)13-10-21-16(18-13)17-9-11-4-2-1-3-5-11/h1-8,10,19-20H,9H2,(H,17,18)
InChIKeyZNBCCRUMQPZZES-UHFFFAOYSA-N
XLogP3.83
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzylamino)-1,3-thiazol-4-yl]benzene-1,2-diol?
The IUPAC name of 4-[2-(benzylamino)-1,3-thiazol-4-yl]benzene-1,2-diol (CID 1075900) is 4-[2-(benzylamino)-1,3-thiazol-4-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-(benzylamino)-1,3-thiazol-4-yl]benzene-1,2-diol?
The canonical SMILES for 4-[2-(benzylamino)-1,3-thiazol-4-yl]benzene-1,2-diol is Oc1ccc(-c2csc(NCc3ccccc3)n2)cc1O.
What is the InChIKey of 4-[2-(benzylamino)-1,3-thiazol-4-yl]benzene-1,2-diol?
The InChIKey is ZNBCCRUMQPZZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c19-14-7-6-12(8-15(14)20)13-10-21-16(18-13)17-9-11-4-2-1-3-5-11/h1-8,10,19-20H,9H2,(H,17,18).
What are the key properties of 4-[2-(benzylamino)-1,3-thiazol-4-yl]benzene-1,2-diol?
4-[2-(benzylamino)-1,3-thiazol-4-yl]benzene-1,2-diol has a molecular weight of 298.37 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzylamino)-1,3-thiazol-4-yl]benzene-1,2-diol is sourced from PubChem (CID 1075900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).