5-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-2-methoxyphenol

C16H14ClNO2S — CID 169091134

IUPAC5-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-2-methoxyphenol
SMILESCOc1ccc(CCc2nc3ccc(Cl)cc3s2)cc1O
InChIInChI=1S/C16H14ClNO2S/c1-20-14-6-2-10(8-13(14)19)3-7-16-18-12-5-4-11(17)9-15(12)21-16/h2,4-6,8-9,19H,3,7H2,1H3
InChIKeyVDCIHNMZHMENKG-UHFFFAOYSA-N
MW319.81 g/mol
LogP4.45
Rot. Bonds4

About 5-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-2-methoxyphenol

5-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-2-methoxyphenol (PubChem CID 169091134) has the molecular formula C16H14ClNO2S and a molecular weight of 319.81 g/mol. Its IUPAC name is 5-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-2-methoxyphenol
PubChem CID169091134
Molecular FormulaC16H14ClNO2S
Molecular Weight319.81 g/mol
Exact Mass319.04
IUPAC Name5-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-2-methoxyphenol
SMILESCOc1ccc(CCc2nc3ccc(Cl)cc3s2)cc1O
InChIInChI=1S/C16H14ClNO2S/c1-20-14-6-2-10(8-13(14)19)3-7-16-18-12-5-4-11(17)9-15(12)21-16/h2,4-6,8-9,19H,3,7H2,1H3
InChIKeyVDCIHNMZHMENKG-UHFFFAOYSA-N
XLogP4.45
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-2-methoxyphenol?
The IUPAC name of 5-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-2-methoxyphenol (CID 169091134) is 5-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-2-methoxyphenol.
What is the SMILES notation for 5-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-2-methoxyphenol?
The canonical SMILES for 5-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-2-methoxyphenol is COc1ccc(CCc2nc3ccc(Cl)cc3s2)cc1O.
What is the InChIKey of 5-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-2-methoxyphenol?
The InChIKey is VDCIHNMZHMENKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2S/c1-20-14-6-2-10(8-13(14)19)3-7-16-18-12-5-4-11(17)9-15(12)21-16/h2,4-6,8-9,19H,3,7H2,1H3.
What are the key properties of 5-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-2-methoxyphenol?
5-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-2-methoxyphenol has a molecular weight of 319.81 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-2-methoxyphenol is sourced from PubChem (CID 169091134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).