2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]phenol

C14H10ClNOS — CID 80740820

IUPAC2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]phenol
SMILESOc1ccccc1Cc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C14H10ClNOS/c15-10-5-6-11-13(8-10)18-14(16-11)7-9-3-1-2-4-12(9)17/h1-6,8,17H,7H2
InChIKeyBITUFWBGHDMNQL-UHFFFAOYSA-N
MW275.76 g/mol
LogP4.25
Rot. Bonds2

About 2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]phenol

2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]phenol (PubChem CID 80740820) has the molecular formula C14H10ClNOS and a molecular weight of 275.76 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]phenol.

Molecular Properties

Compound Name2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]phenol
PubChem CID80740820
Molecular FormulaC14H10ClNOS
Molecular Weight275.76 g/mol
Exact Mass275.02
IUPAC Name2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]phenol
SMILESOc1ccccc1Cc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C14H10ClNOS/c15-10-5-6-11-13(8-10)18-14(16-11)7-9-3-1-2-4-12(9)17/h1-6,8,17H,7H2
InChIKeyBITUFWBGHDMNQL-UHFFFAOYSA-N
XLogP4.25
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]phenol
CID 80740445
1,5-bis(6-chloro-1,3-benzothiazol-2-yl)pentan-3-one
CID 174833116
(6-chloro-1,3-benzothiazol-2-yl)methylphosphonic acid
CID 122438694
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 79528460
1-amino-3-(6-chloro-1,3-benzothiazol-2-yl)-2-methylpropan-2-ol
CID 79528548
5-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-2-methoxyphenol
CID 169091134
2-bromo-6-chloro-1,3-benzothiazole
CID 11499762
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-1-cyclopropylmethanamine
CID 79528103
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]propan-2-amine
CID 79528112
2-[(4-chlorophenyl)methyl]-6-fluoro-1,3-benzothiazole
CID 50850071
6-chloro-N-(2,6-diethylphenyl)-1,3-benzothiazol-2-amine
CID 79525572
4-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]aniline
CID 115340106

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]phenol?
The IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]phenol (CID 80740820) is 2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]phenol.
What is the SMILES notation for 2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]phenol?
The canonical SMILES for 2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]phenol is Oc1ccccc1Cc1nc2ccc(Cl)cc2s1.
What is the InChIKey of 2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]phenol?
The InChIKey is BITUFWBGHDMNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNOS/c15-10-5-6-11-13(8-10)18-14(16-11)7-9-3-1-2-4-12(9)17/h1-6,8,17H,7H2.
What are the key properties of 2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]phenol?
2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]phenol has a molecular weight of 275.76 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]phenol is sourced from PubChem (CID 80740820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).