1-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-bromophenyl]ethanol

C15H12BrNOS2 — CID 82973200

IUPAC1-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-bromophenyl]ethanol
SMILESCC(O)c1ccc(Br)cc1Sc1nc2ccccc2s1
InChIInChI=1S/C15H12BrNOS2/c1-9(18)11-7-6-10(16)8-14(11)20-15-17-12-4-2-3-5-13(12)19-15/h2-9,18H,1H3
InChIKeyJEZQKXHSVRIAJW-UHFFFAOYSA-N
MW366.31 g/mol
LogP5.26
Rot. Bonds3

About 1-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-bromophenyl]ethanol

1-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-bromophenyl]ethanol (PubChem CID 82973200) has the molecular formula C15H12BrNOS2 and a molecular weight of 366.31 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-bromophenyl]ethanol.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-bromophenyl]ethanol
PubChem CID82973200
Molecular FormulaC15H12BrNOS2
Molecular Weight366.31 g/mol
Exact Mass364.95
IUPAC Name1-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-bromophenyl]ethanol
SMILESCC(O)c1ccc(Br)cc1Sc1nc2ccccc2s1
InChIInChI=1S/C15H12BrNOS2/c1-9(18)11-7-6-10(16)8-14(11)20-15-17-12-4-2-3-5-13(12)19-15/h2-9,18H,1H3
InChIKeyJEZQKXHSVRIAJW-UHFFFAOYSA-N
XLogP5.26
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.31
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-fluorophenyl]ethanol
CID 63813808
1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]ethanol
CID 63814574
1-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]ethanamine
CID 43189263
4-(1,3-benzothiazol-2-ylsulfanyl)-3-bromobenzoic acid
CID 82800722
2-(1,3-benzothiazol-2-ylsulfanyl)naphthalene-1,4-diol
CID 15141994
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole
CID 21234014
1-amino-4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromoanthracene-9,10-dione
CID 21235711
2-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole
CID 114870822
4-(1,3-benzothiazol-2-ylsulfanyl)-6-methylpyridine-3-carboxylic acid
CID 81239156
4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromobenzoic acid
CID 107282625
4-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzaldehyde
CID 55238001
2-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-1,3-benzothiazole
CID 58990212

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-bromophenyl]ethanol?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-bromophenyl]ethanol (CID 82973200) is 1-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-bromophenyl]ethanol.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-bromophenyl]ethanol?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-bromophenyl]ethanol is CC(O)c1ccc(Br)cc1Sc1nc2ccccc2s1.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-bromophenyl]ethanol?
The InChIKey is JEZQKXHSVRIAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNOS2/c1-9(18)11-7-6-10(16)8-14(11)20-15-17-12-4-2-3-5-13(12)19-15/h2-9,18H,1H3.
What are the key properties of 1-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-bromophenyl]ethanol?
1-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-bromophenyl]ethanol has a molecular weight of 366.31 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-bromophenyl]ethanol is sourced from PubChem (CID 82973200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).