2-[2-chloro-2-(2,4,5-trimethyloxolan-3-yl)ethyl]-1,3-benzothiazole

C16H20ClNOS — CID 66461547

IUPAC2-[2-chloro-2-(2,4,5-trimethyloxolan-3-yl)ethyl]-1,3-benzothiazole
SMILESCC1OC(C)C(C(Cl)Cc2nc3ccccc3s2)C1C
InChIInChI=1S/C16H20ClNOS/c1-9-10(2)19-11(3)16(9)12(17)8-15-18-13-6-4-5-7-14(13)20-15/h4-7,9-12,16H,8H2,1-3H3
InChIKeyBSTXTDVXUQOFEW-UHFFFAOYSA-N
MW309.86 g/mol
LogP4.51
Rot. Bonds3

About 2-[2-chloro-2-(2,4,5-trimethyloxolan-3-yl)ethyl]-1,3-benzothiazole

2-[2-chloro-2-(2,4,5-trimethyloxolan-3-yl)ethyl]-1,3-benzothiazole (PubChem CID 66461547) has the molecular formula C16H20ClNOS and a molecular weight of 309.86 g/mol. Its IUPAC name is 2-[2-chloro-2-(2,4,5-trimethyloxolan-3-yl)ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-chloro-2-(2,4,5-trimethyloxolan-3-yl)ethyl]-1,3-benzothiazole
PubChem CID66461547
Molecular FormulaC16H20ClNOS
Molecular Weight309.86 g/mol
Exact Mass309.10
IUPAC Name2-[2-chloro-2-(2,4,5-trimethyloxolan-3-yl)ethyl]-1,3-benzothiazole
SMILESCC1OC(C)C(C(Cl)Cc2nc3ccccc3s2)C1C
InChIInChI=1S/C16H20ClNOS/c1-9-10(2)19-11(3)16(9)12(17)8-15-18-13-6-4-5-7-14(13)20-15/h4-7,9-12,16H,8H2,1-3H3
InChIKeyBSTXTDVXUQOFEW-UHFFFAOYSA-N
XLogP4.51
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.86
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-2-cyclopropylethyl)-1,3-benzothiazole
CID 63352973
2-(2-chlorobutyl)-1,3-benzothiazole
CID 63202547
2-(2-chloro-4-methylpentyl)-1,3-benzothiazole
CID 66461954
2-(2-chloropentyl)-1,3-benzothiazole
CID 63203228
2-(2-chloroheptyl)-1,3-benzothiazole
CID 66459330
2-[2-chloro-2-(2-methylphenyl)ethyl]-1,3-benzothiazole
CID 66458930
2-[2-(2-bicyclo[2.2.1]heptanyl)-2-chloroethyl]-1,3-benzothiazole
CID 66461747
2-(1,3-benzothiazol-2-yl)-1-(2-methylcyclopropyl)ethanol
CID 66460874
1-(1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
CID 11806254
2-[2-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzothiazole
CID 66459136
2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole
CID 66459132
2-(2-phenylbutyl)-1,3-benzothiazole
CID 56999152

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-2-(2,4,5-trimethyloxolan-3-yl)ethyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-chloro-2-(2,4,5-trimethyloxolan-3-yl)ethyl]-1,3-benzothiazole (CID 66461547) is 2-[2-chloro-2-(2,4,5-trimethyloxolan-3-yl)ethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-chloro-2-(2,4,5-trimethyloxolan-3-yl)ethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-chloro-2-(2,4,5-trimethyloxolan-3-yl)ethyl]-1,3-benzothiazole is CC1OC(C)C(C(Cl)Cc2nc3ccccc3s2)C1C.
What is the InChIKey of 2-[2-chloro-2-(2,4,5-trimethyloxolan-3-yl)ethyl]-1,3-benzothiazole?
The InChIKey is BSTXTDVXUQOFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNOS/c1-9-10(2)19-11(3)16(9)12(17)8-15-18-13-6-4-5-7-14(13)20-15/h4-7,9-12,16H,8H2,1-3H3.
What are the key properties of 2-[2-chloro-2-(2,4,5-trimethyloxolan-3-yl)ethyl]-1,3-benzothiazole?
2-[2-chloro-2-(2,4,5-trimethyloxolan-3-yl)ethyl]-1,3-benzothiazole has a molecular weight of 309.86 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-2-(2,4,5-trimethyloxolan-3-yl)ethyl]-1,3-benzothiazole is sourced from PubChem (CID 66461547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).