4-(1,3-benzothiazol-2-yl)-2-chlorophenol

C13H8ClNOS — CID 2118114

IUPAC4-(1,3-benzothiazol-2-yl)-2-chlorophenol
SMILESOc1ccc(-c2nc3ccccc3s2)cc1Cl
InChIInChI=1S/C13H8ClNOS/c14-9-7-8(5-6-11(9)16)13-15-10-3-1-2-4-12(10)17-13/h1-7,16H
InChIKeyWDSGSVSKGWEOSG-UHFFFAOYSA-N
MW261.73 g/mol
LogP4.32
Rot. Bonds1

About 4-(1,3-benzothiazol-2-yl)-2-chlorophenol

4-(1,3-benzothiazol-2-yl)-2-chlorophenol (PubChem CID 2118114) has the molecular formula C13H8ClNOS and a molecular weight of 261.73 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-2-chlorophenol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-2-chlorophenol
PubChem CID2118114
Molecular FormulaC13H8ClNOS
Molecular Weight261.73 g/mol
Exact Mass261.00
IUPAC Name4-(1,3-benzothiazol-2-yl)-2-chlorophenol
SMILESOc1ccc(-c2nc3ccccc3s2)cc1Cl
InChIInChI=1S/C13H8ClNOS/c14-9-7-8(5-6-11(9)16)13-15-10-3-1-2-4-12(10)17-13/h1-7,16H
InChIKeyWDSGSVSKGWEOSG-UHFFFAOYSA-N
XLogP4.32
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-2-chlorophenol?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-2-chlorophenol (CID 2118114) is 4-(1,3-benzothiazol-2-yl)-2-chlorophenol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-2-chlorophenol?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-2-chlorophenol is Oc1ccc(-c2nc3ccccc3s2)cc1Cl.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-2-chlorophenol?
The InChIKey is WDSGSVSKGWEOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNOS/c14-9-7-8(5-6-11(9)16)13-15-10-3-1-2-4-12(10)17-13/h1-7,16H.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-2-chlorophenol?
4-(1,3-benzothiazol-2-yl)-2-chlorophenol has a molecular weight of 261.73 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-2-chlorophenol is sourced from PubChem (CID 2118114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).