2-(2-chloro-2-cyclopropylethyl)-1,3-benzothiazole

C12H12ClNS — CID 63352973

IUPAC2-(2-chloro-2-cyclopropylethyl)-1,3-benzothiazole
SMILESClC(Cc1nc2ccccc2s1)C1CC1
InChIInChI=1S/C12H12ClNS/c13-9(8-5-6-8)7-12-14-10-3-1-2-4-11(10)15-12/h1-4,8-9H,5-7H2
InChIKeyCRHGMDVONRWGMD-UHFFFAOYSA-N
MW237.76 g/mol
LogP3.86
Rot. Bonds3

About 2-(2-chloro-2-cyclopropylethyl)-1,3-benzothiazole

2-(2-chloro-2-cyclopropylethyl)-1,3-benzothiazole (PubChem CID 63352973) has the molecular formula C12H12ClNS and a molecular weight of 237.76 g/mol. Its IUPAC name is 2-(2-chloro-2-cyclopropylethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2-chloro-2-cyclopropylethyl)-1,3-benzothiazole
PubChem CID63352973
Molecular FormulaC12H12ClNS
Molecular Weight237.76 g/mol
Exact Mass237.04
IUPAC Name2-(2-chloro-2-cyclopropylethyl)-1,3-benzothiazole
SMILESClC(Cc1nc2ccccc2s1)C1CC1
InChIInChI=1S/C12H12ClNS/c13-9(8-5-6-8)7-12-14-10-3-1-2-4-11(10)15-12/h1-4,8-9H,5-7H2
InChIKeyCRHGMDVONRWGMD-UHFFFAOYSA-N
XLogP3.86
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.76
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-bicyclo[2.2.1]heptanyl)-2-chloroethyl]-1,3-benzothiazole
CID 66461747
2-(1,3-benzothiazol-2-yl)-1-cyclobutylethanamine
CID 43118643
2-(2-chloro-4-cyclopentylbutyl)-1,3-benzothiazole
CID 66460945
2-(2-chlorobutyl)-1,3-benzothiazole
CID 63202547
2-[2-chloro-2-(2,4,5-trimethyloxolan-3-yl)ethyl]-1,3-benzothiazole
CID 66461547
2-(2-chloro-4-methylpentyl)-1,3-benzothiazole
CID 66461954
2-(2-chloropentyl)-1,3-benzothiazole
CID 63203228
2-[2-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzothiazole
CID 66459136
1-(1,3-benzothiazol-2-yl)-N-ethyl-3-(thian-4-yl)propan-2-amine
CID 105169791
3-(1,3-benzothiazol-2-yl)-2-phenylpropan-1-ol
CID 104632377
2-[2-chloro-2-(2-methylphenyl)ethyl]-1,3-benzothiazole
CID 66458930
N-[3-(1,3-benzothiazol-2-yl)-2-methylpropyl]cyclopropanamine
CID 104631791

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-2-cyclopropylethyl)-1,3-benzothiazole?
The IUPAC name of 2-(2-chloro-2-cyclopropylethyl)-1,3-benzothiazole (CID 63352973) is 2-(2-chloro-2-cyclopropylethyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(2-chloro-2-cyclopropylethyl)-1,3-benzothiazole?
The canonical SMILES for 2-(2-chloro-2-cyclopropylethyl)-1,3-benzothiazole is ClC(Cc1nc2ccccc2s1)C1CC1.
What is the InChIKey of 2-(2-chloro-2-cyclopropylethyl)-1,3-benzothiazole?
The InChIKey is CRHGMDVONRWGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNS/c13-9(8-5-6-8)7-12-14-10-3-1-2-4-11(10)15-12/h1-4,8-9H,5-7H2.
What are the key properties of 2-(2-chloro-2-cyclopropylethyl)-1,3-benzothiazole?
2-(2-chloro-2-cyclopropylethyl)-1,3-benzothiazole has a molecular weight of 237.76 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-2-cyclopropylethyl)-1,3-benzothiazole is sourced from PubChem (CID 63352973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).