4-[(5-bromo-1,3-benzothiazol-2-yl)methylamino]phenol

C14H11BrN2OS — CID 54924105

IUPAC4-[(5-bromo-1,3-benzothiazol-2-yl)methylamino]phenol
SMILESOc1ccc(NCc2nc3cc(Br)ccc3s2)cc1
InChIInChI=1S/C14H11BrN2OS/c15-9-1-6-13-12(7-9)17-14(19-13)8-16-10-2-4-11(18)5-3-10/h1-7,16,18H,8H2
InChIKeyPICSKGDNZJWNGY-UHFFFAOYSA-N
MW335.23 g/mol
LogP4.38
Rot. Bonds3

About 4-[(5-bromo-1,3-benzothiazol-2-yl)methylamino]phenol

4-[(5-bromo-1,3-benzothiazol-2-yl)methylamino]phenol (PubChem CID 54924105) has the molecular formula C14H11BrN2OS and a molecular weight of 335.23 g/mol. Its IUPAC name is 4-[(5-bromo-1,3-benzothiazol-2-yl)methylamino]phenol.

Molecular Properties

Compound Name4-[(5-bromo-1,3-benzothiazol-2-yl)methylamino]phenol
PubChem CID54924105
Molecular FormulaC14H11BrN2OS
Molecular Weight335.23 g/mol
Exact Mass333.98
IUPAC Name4-[(5-bromo-1,3-benzothiazol-2-yl)methylamino]phenol
SMILESOc1ccc(NCc2nc3cc(Br)ccc3s2)cc1
InChIInChI=1S/C14H11BrN2OS/c15-9-1-6-13-12(7-9)17-14(19-13)8-16-10-2-4-11(18)5-3-10/h1-7,16,18H,8H2
InChIKeyPICSKGDNZJWNGY-UHFFFAOYSA-N
XLogP4.38
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-1,3-benzothiazol-2-yl)methylamino]phenol?
The IUPAC name of 4-[(5-bromo-1,3-benzothiazol-2-yl)methylamino]phenol (CID 54924105) is 4-[(5-bromo-1,3-benzothiazol-2-yl)methylamino]phenol.
What is the SMILES notation for 4-[(5-bromo-1,3-benzothiazol-2-yl)methylamino]phenol?
The canonical SMILES for 4-[(5-bromo-1,3-benzothiazol-2-yl)methylamino]phenol is Oc1ccc(NCc2nc3cc(Br)ccc3s2)cc1.
What is the InChIKey of 4-[(5-bromo-1,3-benzothiazol-2-yl)methylamino]phenol?
The InChIKey is PICSKGDNZJWNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2OS/c15-9-1-6-13-12(7-9)17-14(19-13)8-16-10-2-4-11(18)5-3-10/h1-7,16,18H,8H2.
What are the key properties of 4-[(5-bromo-1,3-benzothiazol-2-yl)methylamino]phenol?
4-[(5-bromo-1,3-benzothiazol-2-yl)methylamino]phenol has a molecular weight of 335.23 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-1,3-benzothiazol-2-yl)methylamino]phenol is sourced from PubChem (CID 54924105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).