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

C15H11Cl2NOS — CID 52946350

IUPAC1-(1,3-benzothiazol-2-yl)-1-(3,4-dichlorophenyl)ethanol
SMILESCC(O)(c1ccc(Cl)c(Cl)c1)c1nc2ccccc2s1
InChIInChI=1S/C15H11Cl2NOS/c1-15(19,9-6-7-10(16)11(17)8-9)14-18-12-4-2-3-5-13(12)20-14/h2-8,19H,1H3
InChIKeyUVANBOXPVHKCGE-UHFFFAOYSA-N
MW324.23 g/mol
LogP4.86
Rot. Bonds2

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

1-(1,3-benzothiazol-2-yl)-1-(3,4-dichlorophenyl)ethanol (PubChem CID 52946350) has the molecular formula C15H11Cl2NOS and a molecular weight of 324.23 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-1-(3,4-dichlorophenyl)ethanol.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-1-(3,4-dichlorophenyl)ethanol
PubChem CID52946350
Molecular FormulaC15H11Cl2NOS
Molecular Weight324.23 g/mol
Exact Mass322.99
IUPAC Name1-(1,3-benzothiazol-2-yl)-1-(3,4-dichlorophenyl)ethanol
SMILESCC(O)(c1ccc(Cl)c(Cl)c1)c1nc2ccccc2s1
InChIInChI=1S/C15H11Cl2NOS/c1-15(19,9-6-7-10(16)11(17)8-9)14-18-12-4-2-3-5-13(12)20-14/h2-8,19H,1H3
InChIKeyUVANBOXPVHKCGE-UHFFFAOYSA-N
XLogP4.86
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 54.86
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-(3,4-dichlorophenyl)ethanol?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-1-(3,4-dichlorophenyl)ethanol (CID 52946350) is 1-(1,3-benzothiazol-2-yl)-1-(3,4-dichlorophenyl)ethanol.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-1-(3,4-dichlorophenyl)ethanol?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-1-(3,4-dichlorophenyl)ethanol is CC(O)(c1ccc(Cl)c(Cl)c1)c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-1-(3,4-dichlorophenyl)ethanol?
The InChIKey is UVANBOXPVHKCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2NOS/c1-15(19,9-6-7-10(16)11(17)8-9)14-18-12-4-2-3-5-13(12)20-14/h2-8,19H,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-1-(3,4-dichlorophenyl)ethanol?
1-(1,3-benzothiazol-2-yl)-1-(3,4-dichlorophenyl)ethanol has a molecular weight of 324.23 g/mol, XLogP of 4.86, 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-(3,4-dichlorophenyl)ethanol is sourced from PubChem (CID 52946350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).