4-(5-chloro-1,3-benzothiazol-2-yl)-2-ethoxy-3-methylphenol

C16H14ClNO2S — CID 159157664

IUPAC4-(5-chloro-1,3-benzothiazol-2-yl)-2-ethoxy-3-methylphenol
SMILESCCOc1c(O)ccc(-c2nc3cc(Cl)ccc3s2)c1C
InChIInChI=1S/C16H14ClNO2S/c1-3-20-15-9(2)11(5-6-13(15)19)16-18-12-8-10(17)4-7-14(12)21-16/h4-8,19H,3H2,1-2H3
InChIKeyKKCBTMFWZDJBPF-UHFFFAOYSA-N
MW319.81 g/mol
LogP5.03
Rot. Bonds3

About 4-(5-chloro-1,3-benzothiazol-2-yl)-2-ethoxy-3-methylphenol

4-(5-chloro-1,3-benzothiazol-2-yl)-2-ethoxy-3-methylphenol (PubChem CID 159157664) has the molecular formula C16H14ClNO2S and a molecular weight of 319.81 g/mol. Its IUPAC name is 4-(5-chloro-1,3-benzothiazol-2-yl)-2-ethoxy-3-methylphenol.

Molecular Properties

Compound Name4-(5-chloro-1,3-benzothiazol-2-yl)-2-ethoxy-3-methylphenol
PubChem CID159157664
Molecular FormulaC16H14ClNO2S
Molecular Weight319.81 g/mol
Exact Mass319.04
IUPAC Name4-(5-chloro-1,3-benzothiazol-2-yl)-2-ethoxy-3-methylphenol
SMILESCCOc1c(O)ccc(-c2nc3cc(Cl)ccc3s2)c1C
InChIInChI=1S/C16H14ClNO2S/c1-3-20-15-9(2)11(5-6-13(15)19)16-18-12-8-10(17)4-7-14(12)21-16/h4-8,19H,3H2,1-2H3
InChIKeyKKCBTMFWZDJBPF-UHFFFAOYSA-N
XLogP5.03
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.81
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-(2-methylphenyl)-1,3-benzothiazole
CID 135074846
5-chloro-2-(5-methyl-1,3-benzothiazol-2-yl)aniline
CID 43305050
4-(5-chloro-1,3-benzothiazol-2-yl)phenol
CID 135600436
5-chloro-2-methyl-1,3-benzothiazole;methane
CID 163804732
5-(5-chloro-1,3-benzothiazol-2-yl)-2,4-difluoroaniline
CID 54924634
3-(5-chloro-1,3-benzothiazol-2-yl)phenol
CID 43087846
ethyl 1-(5-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate
CID 79472385
[1-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutyl]carbamic acid
CID 118864089
ethyl 2-[(5-chloro-1,3-benzothiazol-2-yl)amino]propanoate
CID 54960138
5-chloro-2-(3,4-dimethoxyphenyl)-1,3-benzothiazole
CID 11659503
2,4-diethoxy-3-methylphenol
CID 11030728
4-chloro-2-[6-(2-iminopentyl)-1,3-benzothiazol-2-yl]phenol
CID 174482881

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-1,3-benzothiazol-2-yl)-2-ethoxy-3-methylphenol?
The IUPAC name of 4-(5-chloro-1,3-benzothiazol-2-yl)-2-ethoxy-3-methylphenol (CID 159157664) is 4-(5-chloro-1,3-benzothiazol-2-yl)-2-ethoxy-3-methylphenol.
What is the SMILES notation for 4-(5-chloro-1,3-benzothiazol-2-yl)-2-ethoxy-3-methylphenol?
The canonical SMILES for 4-(5-chloro-1,3-benzothiazol-2-yl)-2-ethoxy-3-methylphenol is CCOc1c(O)ccc(-c2nc3cc(Cl)ccc3s2)c1C.
What is the InChIKey of 4-(5-chloro-1,3-benzothiazol-2-yl)-2-ethoxy-3-methylphenol?
The InChIKey is KKCBTMFWZDJBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2S/c1-3-20-15-9(2)11(5-6-13(15)19)16-18-12-8-10(17)4-7-14(12)21-16/h4-8,19H,3H2,1-2H3.
What are the key properties of 4-(5-chloro-1,3-benzothiazol-2-yl)-2-ethoxy-3-methylphenol?
4-(5-chloro-1,3-benzothiazol-2-yl)-2-ethoxy-3-methylphenol has a molecular weight of 319.81 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1,3-benzothiazol-2-yl)-2-ethoxy-3-methylphenol is sourced from PubChem (CID 159157664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).