(1R)-1-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methylphenyl]ethanol

C17H17NO2S — CID 104631332

IUPAC(1R)-1-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methylphenyl]ethanol
SMILESCc1cc([C@@H](C)O)ccc1OCc1nc2ccccc2s1
InChIInChI=1S/C17H17NO2S/c1-11-9-13(12(2)19)7-8-15(11)20-10-17-18-14-5-3-4-6-16(14)21-17/h3-9,12,19H,10H2,1-2H3/t12-/m1/s1
InChIKeyLEELNLRNUASEIW-GFCCVEGCSA-N
MW299.39 g/mol
LogP4.24
Rot. Bonds4

About (1R)-1-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methylphenyl]ethanol

(1R)-1-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methylphenyl]ethanol (PubChem CID 104631332) has the molecular formula C17H17NO2S and a molecular weight of 299.39 g/mol. Its IUPAC name is (1R)-1-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methylphenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methylphenyl]ethanol
PubChem CID104631332
Molecular FormulaC17H17NO2S
Molecular Weight299.39 g/mol
Exact Mass299.10
IUPAC Name(1R)-1-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methylphenyl]ethanol
SMILESCc1cc([C@@H](C)O)ccc1OCc1nc2ccccc2s1
InChIInChI=1S/C17H17NO2S/c1-11-9-13(12(2)19)7-8-15(11)20-10-17-18-14-5-3-4-6-16(14)21-17/h3-9,12,19H,10H2,1-2H3/t12-/m1/s1
InChIKeyLEELNLRNUASEIW-GFCCVEGCSA-N
XLogP4.24
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3-benzothiazole
CID 104631366
2-(1,3-benzothiazol-2-ylmethoxy)-5-methylbenzoic acid
CID 60652782
1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine
CID 104630917
1-(1,3-benzothiazol-2-ylmethoxy)propan-2-ol
CID 45077749
1,3-benzothiazol-2-ylmethyl 3-(2,4-dimethylphenoxy)propanoate
CID 55577577
1-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine
CID 104630920
[4-(1,3-benzothiazol-2-ylmethoxy)-3-chlorophenyl]methanol
CID 115761235
1-[3-methyl-4-[(4-methylphenyl)methoxy]phenyl]ethanol
CID 82089007
2-[(4-methyl-2-nitrophenoxy)methyl]-1,3-benzothiazole
CID 8560374
1-[2-(1,3-benzothiazol-2-ylmethoxy)-4-bromophenyl]ethanone
CID 103750338
2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole
CID 72705954
methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2,3,6-trimethylphenyl]carbamate
CID 18932051

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methylphenyl]ethanol?
The IUPAC name of (1R)-1-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methylphenyl]ethanol (CID 104631332) is (1R)-1-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methylphenyl]ethanol.
What is the SMILES notation for (1R)-1-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methylphenyl]ethanol?
The canonical SMILES for (1R)-1-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methylphenyl]ethanol is Cc1cc([C@@H](C)O)ccc1OCc1nc2ccccc2s1.
What is the InChIKey of (1R)-1-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methylphenyl]ethanol?
The InChIKey is LEELNLRNUASEIW-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-11-9-13(12(2)19)7-8-15(11)20-10-17-18-14-5-3-4-6-16(14)21-17/h3-9,12,19H,10H2,1-2H3/t12-/m1/s1.
What are the key properties of (1R)-1-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methylphenyl]ethanol?
(1R)-1-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methylphenyl]ethanol has a molecular weight of 299.39 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methylphenyl]ethanol is sourced from PubChem (CID 104631332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).