6-[hydroxy-(4-methoxyphenyl)methyl]-3H-1,3-benzothiazol-2-one

C15H13NO3S — CID 19811964

IUPAC6-[hydroxy-(4-methoxyphenyl)methyl]-3H-1,3-benzothiazol-2-one
SMILESCOc1ccc(C(O)c2ccc3[nH]c(=O)sc3c2)cc1
InChIInChI=1S/C15H13NO3S/c1-19-11-5-2-9(3-6-11)14(17)10-4-7-12-13(8-10)20-15(18)16-12/h2-8,14,17H,1H3,(H,16,18)
InChIKeyGJUXTRYLBIWNLU-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.68
Rot. Bonds3

About 6-[hydroxy-(4-methoxyphenyl)methyl]-3H-1,3-benzothiazol-2-one

6-[hydroxy-(4-methoxyphenyl)methyl]-3H-1,3-benzothiazol-2-one (PubChem CID 19811964) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 6-[hydroxy-(4-methoxyphenyl)methyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[hydroxy-(4-methoxyphenyl)methyl]-3H-1,3-benzothiazol-2-one
PubChem CID19811964
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name6-[hydroxy-(4-methoxyphenyl)methyl]-3H-1,3-benzothiazol-2-one
SMILESCOc1ccc(C(O)c2ccc3[nH]c(=O)sc3c2)cc1
InChIInChI=1S/C15H13NO3S/c1-19-11-5-2-9(3-6-11)14(17)10-4-7-12-13(8-10)20-15(18)16-12/h2-8,14,17H,1H3,(H,16,18)
InChIKeyGJUXTRYLBIWNLU-UHFFFAOYSA-N
XLogP2.68
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4,6-dimethoxy-3H-1,3-benzothiazol-2-one
CID 70567156
(3-amino-4-methoxyphenyl)-(4-methoxyphenyl)methanol
CID 91678444
(4-fluoro-3-methoxyphenyl)-(4-methoxyphenyl)methanol
CID 81285020
(S)-(4-methoxyphenyl)-(5-methylthiophen-2-yl)methanol
CID 40535084
6-[hydroxy-(4-methoxyphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 19854729
[5-[hydroxy-(4-methoxyphenyl)methyl]furan-2-yl]-(4-methoxyphenyl)methanol
CID 141159898
(4-iodophenyl)-(4-methoxyphenyl)methanol
CID 61098998
(3,5-dichlorophenyl)-(4-methoxyphenyl)methanol
CID 61100898
(3-fluoro-4-methylphenyl)-(4-methoxyphenyl)methanol
CID 60798694
(S)-(3-bromophenyl)-(4-methoxyphenyl)methanol
CID 93325981
(S)-(3-fluorophenyl)-(4-methoxyphenyl)methanol
CID 7154378
(4-methoxyphenyl)-[3-(pentafluoro-λ6-sulfanyl)phenyl]methanol
CID 91927376

Frequently Asked Questions

What is the IUPAC name of 6-[hydroxy-(4-methoxyphenyl)methyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[hydroxy-(4-methoxyphenyl)methyl]-3H-1,3-benzothiazol-2-one (CID 19811964) is 6-[hydroxy-(4-methoxyphenyl)methyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[hydroxy-(4-methoxyphenyl)methyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[hydroxy-(4-methoxyphenyl)methyl]-3H-1,3-benzothiazol-2-one is COc1ccc(C(O)c2ccc3[nH]c(=O)sc3c2)cc1.
What is the InChIKey of 6-[hydroxy-(4-methoxyphenyl)methyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is GJUXTRYLBIWNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-19-11-5-2-9(3-6-11)14(17)10-4-7-12-13(8-10)20-15(18)16-12/h2-8,14,17H,1H3,(H,16,18).
What are the key properties of 6-[hydroxy-(4-methoxyphenyl)methyl]-3H-1,3-benzothiazol-2-one?
6-[hydroxy-(4-methoxyphenyl)methyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 287.34 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hydroxy-(4-methoxyphenyl)methyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 19811964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).