4-(1,3-benzothiazol-2-yl)-3-chlorobenzene-1,2-diol

C13H8ClNO2S — CID 972656

IUPAC4-(1,3-benzothiazol-2-yl)-3-chlorobenzene-1,2-diol
SMILESOc1ccc(-c2nc3ccccc3s2)c(Cl)c1O
InChIInChI=1S/C13H8ClNO2S/c14-11-7(5-6-9(16)12(11)17)13-15-8-3-1-2-4-10(8)18-13/h1-6,16-17H
InChIKeyHEXMNPLNRAHYSU-UHFFFAOYSA-N
MW277.73 g/mol
LogP4.03
Rot. Bonds1

About 4-(1,3-benzothiazol-2-yl)-3-chlorobenzene-1,2-diol

4-(1,3-benzothiazol-2-yl)-3-chlorobenzene-1,2-diol (PubChem CID 972656) has the molecular formula C13H8ClNO2S and a molecular weight of 277.73 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-3-chlorobenzene-1,2-diol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-3-chlorobenzene-1,2-diol
PubChem CID972656
Molecular FormulaC13H8ClNO2S
Molecular Weight277.73 g/mol
Exact Mass277.00
IUPAC Name4-(1,3-benzothiazol-2-yl)-3-chlorobenzene-1,2-diol
SMILESOc1ccc(-c2nc3ccccc3s2)c(Cl)c1O
InChIInChI=1S/C13H8ClNO2S/c14-11-7(5-6-9(16)12(11)17)13-15-8-3-1-2-4-10(8)18-13/h1-6,16-17H
InChIKeyHEXMNPLNRAHYSU-UHFFFAOYSA-N
XLogP4.03
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1H-azirine;2-(1,3-benzothiazol-2-yl)phenol
CID 174888047
2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol
CID 137265432
2-amino-6-(1,3-benzothiazol-2-yl)phenol
CID 135623123
4-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]benzene-1,2-diol
CID 176656530
2-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrachloro-3-hydroxycyclohepta-2,4,6-trien-1-one
CID 137273564
3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid
CID 141481149
4-(1,3-benzothiazol-2-yl)benzene-1,2-diol
CID 3027254
2-(1,3-benzothiazol-2-yl)-4-[(2-chlorophenyl)methyl]phenol
CID 2210450
2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-bromo-4-chloro-3,5-dimethylphenol
CID 4035583
2-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]iminomethyl]phenol
CID 3674145
2-(3,4,5-trichlorophenyl)-1,3-benzothiazole
CID 50849600
2-[2-(2,3,4-trichlorophenyl)quinolin-4-yl]-1,3-benzothiazole
CID 2336016

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-3-chlorobenzene-1,2-diol?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-3-chlorobenzene-1,2-diol (CID 972656) is 4-(1,3-benzothiazol-2-yl)-3-chlorobenzene-1,2-diol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-3-chlorobenzene-1,2-diol?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-3-chlorobenzene-1,2-diol is Oc1ccc(-c2nc3ccccc3s2)c(Cl)c1O.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-3-chlorobenzene-1,2-diol?
The InChIKey is HEXMNPLNRAHYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO2S/c14-11-7(5-6-9(16)12(11)17)13-15-8-3-1-2-4-10(8)18-13/h1-6,16-17H.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-3-chlorobenzene-1,2-diol?
4-(1,3-benzothiazol-2-yl)-3-chlorobenzene-1,2-diol has a molecular weight of 277.73 g/mol, XLogP of 4.03, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-3-chlorobenzene-1,2-diol is sourced from PubChem (CID 972656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).