4-bromo-2-(4-hydroxyphenyl)-1,3-benzothiazol-6-ol

C13H8BrNO2S — CID 135830968

IUPAC4-bromo-2-(4-hydroxyphenyl)-1,3-benzothiazol-6-ol
SMILESOc1ccc(-c2nc3c(Br)cc(O)cc3s2)cc1
InChIInChI=1S/C13H8BrNO2S/c14-10-5-9(17)6-11-12(10)15-13(18-11)7-1-3-8(16)4-2-7/h1-6,16-17H
InChIKeyBYMYBJBJUCFDHK-UHFFFAOYSA-N
MW322.18 g/mol
LogP4.14
Rot. Bonds1

About 4-bromo-2-(4-hydroxyphenyl)-1,3-benzothiazol-6-ol

4-bromo-2-(4-hydroxyphenyl)-1,3-benzothiazol-6-ol (PubChem CID 135830968) has the molecular formula C13H8BrNO2S and a molecular weight of 322.18 g/mol. Its IUPAC name is 4-bromo-2-(4-hydroxyphenyl)-1,3-benzothiazol-6-ol.

Molecular Properties

Compound Name4-bromo-2-(4-hydroxyphenyl)-1,3-benzothiazol-6-ol
PubChem CID135830968
Molecular FormulaC13H8BrNO2S
Molecular Weight322.18 g/mol
Exact Mass320.95
IUPAC Name4-bromo-2-(4-hydroxyphenyl)-1,3-benzothiazol-6-ol
SMILESOc1ccc(-c2nc3c(Br)cc(O)cc3s2)cc1
InChIInChI=1S/C13H8BrNO2S/c14-10-5-9(17)6-11-12(10)15-13(18-11)7-1-3-8(16)4-2-7/h1-6,16-17H
InChIKeyBYMYBJBJUCFDHK-UHFFFAOYSA-N
XLogP4.14
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-hydroxyphenyl)-1,3-benzothiazol-6-ol?
The IUPAC name of 4-bromo-2-(4-hydroxyphenyl)-1,3-benzothiazol-6-ol (CID 135830968) is 4-bromo-2-(4-hydroxyphenyl)-1,3-benzothiazol-6-ol.
What is the SMILES notation for 4-bromo-2-(4-hydroxyphenyl)-1,3-benzothiazol-6-ol?
The canonical SMILES for 4-bromo-2-(4-hydroxyphenyl)-1,3-benzothiazol-6-ol is Oc1ccc(-c2nc3c(Br)cc(O)cc3s2)cc1.
What is the InChIKey of 4-bromo-2-(4-hydroxyphenyl)-1,3-benzothiazol-6-ol?
The InChIKey is BYMYBJBJUCFDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO2S/c14-10-5-9(17)6-11-12(10)15-13(18-11)7-1-3-8(16)4-2-7/h1-6,16-17H.
What are the key properties of 4-bromo-2-(4-hydroxyphenyl)-1,3-benzothiazol-6-ol?
4-bromo-2-(4-hydroxyphenyl)-1,3-benzothiazol-6-ol has a molecular weight of 322.18 g/mol, XLogP of 4.14, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-hydroxyphenyl)-1,3-benzothiazol-6-ol is sourced from PubChem (CID 135830968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).