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

C20H13BrN2O2S — CID 614800

IUPAC2-(1,3-benzothiazol-2-yl)-4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenol
SMILESOc1ccc(Br)cc1/C=N/c1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C20H13BrN2O2S/c21-13-5-7-17(24)12(9-13)11-22-14-6-8-18(25)15(10-14)20-23-16-3-1-2-4-19(16)26-20/h1-11,24-25H/b22-11+
InChIKeyMIGKQKBPMOFICQ-SSDVNMTOSA-N
MW425.31 g/mol
LogP5.89
Rot. Bonds3

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

2-(1,3-benzothiazol-2-yl)-4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenol (PubChem CID 614800) has the molecular formula C20H13BrN2O2S and a molecular weight of 425.31 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenol.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenol
PubChem CID614800
Molecular FormulaC20H13BrN2O2S
Molecular Weight425.31 g/mol
Exact Mass423.99
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenol
SMILESOc1ccc(Br)cc1/C=N/c1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C20H13BrN2O2S/c21-13-5-7-17(24)12(9-13)11-22-14-6-8-18(25)15(10-14)20-23-16-3-1-2-4-19(16)26-20/h1-11,24-25H/b22-11+
InChIKeyMIGKQKBPMOFICQ-SSDVNMTOSA-N
XLogP5.89
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.31
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenol?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenol (CID 614800) is 2-(1,3-benzothiazol-2-yl)-4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenol.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenol?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenol is Oc1ccc(Br)cc1/C=N/c1ccc(O)c(-c2nc3ccccc3s2)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenol?
The InChIKey is MIGKQKBPMOFICQ-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H13BrN2O2S/c21-13-5-7-17(24)12(9-13)11-22-14-6-8-18(25)15(10-14)20-23-16-3-1-2-4-19(16)26-20/h1-11,24-25H/b22-11+.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenol?
2-(1,3-benzothiazol-2-yl)-4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenol has a molecular weight of 425.31 g/mol, XLogP of 5.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenol is sourced from PubChem (CID 614800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).