1-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)ethanol

C15H12ClNOS — CID 52949984

IUPAC1-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)ethanol
SMILESCC(O)(c1ccc(Cl)cc1)c1nc2ccccc2s1
InChIInChI=1S/C15H12ClNOS/c1-15(18,10-6-8-11(16)9-7-10)14-17-12-4-2-3-5-13(12)19-14/h2-9,18H,1H3
InChIKeyCPGIMEBFZSWYMB-UHFFFAOYSA-N
MW289.79 g/mol
LogP4.21
Rot. Bonds2

About 1-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)ethanol

1-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)ethanol (PubChem CID 52949984) has the molecular formula C15H12ClNOS and a molecular weight of 289.79 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)ethanol.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)ethanol
PubChem CID52949984
Molecular FormulaC15H12ClNOS
Molecular Weight289.79 g/mol
Exact Mass289.03
IUPAC Name1-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)ethanol
SMILESCC(O)(c1ccc(Cl)cc1)c1nc2ccccc2s1
InChIInChI=1S/C15H12ClNOS/c1-15(18,10-6-8-11(16)9-7-10)14-17-12-4-2-3-5-13(12)19-14/h2-9,18H,1H3
InChIKeyCPGIMEBFZSWYMB-UHFFFAOYSA-N
XLogP4.21
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)ethanol?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)ethanol (CID 52949984) is 1-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)ethanol.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)ethanol?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)ethanol is CC(O)(c1ccc(Cl)cc1)c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)ethanol?
The InChIKey is CPGIMEBFZSWYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNOS/c1-15(18,10-6-8-11(16)9-7-10)14-17-12-4-2-3-5-13(12)19-14/h2-9,18H,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)ethanol?
1-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)ethanol has a molecular weight of 289.79 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)ethanol is sourced from PubChem (CID 52949984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).