2-[2-bromo-2-(1-phenylcyclopropyl)ethyl]-1,3-benzothiazole

C18H16BrNS — CID 66459032

IUPAC2-[2-bromo-2-(1-phenylcyclopropyl)ethyl]-1,3-benzothiazole
SMILESBrC(Cc1nc2ccccc2s1)C1(c2ccccc2)CC1
InChIInChI=1S/C18H16BrNS/c19-16(18(10-11-18)13-6-2-1-3-7-13)12-17-20-14-8-4-5-9-15(14)21-17/h1-9,16H,10-12H2
InChIKeyKEAPBQPHXYVCKP-UHFFFAOYSA-N
MW358.30 g/mol
LogP5.33
Rot. Bonds4

About 2-[2-bromo-2-(1-phenylcyclopropyl)ethyl]-1,3-benzothiazole

2-[2-bromo-2-(1-phenylcyclopropyl)ethyl]-1,3-benzothiazole (PubChem CID 66459032) has the molecular formula C18H16BrNS and a molecular weight of 358.30 g/mol. Its IUPAC name is 2-[2-bromo-2-(1-phenylcyclopropyl)ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-bromo-2-(1-phenylcyclopropyl)ethyl]-1,3-benzothiazole
PubChem CID66459032
Molecular FormulaC18H16BrNS
Molecular Weight358.30 g/mol
Exact Mass357.02
IUPAC Name2-[2-bromo-2-(1-phenylcyclopropyl)ethyl]-1,3-benzothiazole
SMILESBrC(Cc1nc2ccccc2s1)C1(c2ccccc2)CC1
InChIInChI=1S/C18H16BrNS/c19-16(18(10-11-18)13-6-2-1-3-7-13)12-17-20-14-8-4-5-9-15(14)21-17/h1-9,16H,10-12H2
InChIKeyKEAPBQPHXYVCKP-UHFFFAOYSA-N
XLogP5.33
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.30
LogP ≤ 55.33
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-(1,3-benzothiazol-2-yl)-1-phenylethanol
CID 15556945
2-[2-bromo-2-(2-methoxyphenyl)ethyl]-1,3-benzothiazole
CID 66460253
3-(1,3-benzothiazol-2-yl)-1-phenylpropane-1,2-diol
CID 103459476
2-(2-phenylbutyl)-1,3-benzothiazole
CID 56999152
3-(1,3-benzothiazol-2-yl)-2-phenylpropan-1-ol
CID 104632377
2-[2-(bromomethyl)-4-methylpentyl]-1,3-benzothiazole
CID 104632450
2-(2-chloro-4-methylpentyl)-1,3-benzothiazole
CID 66461954
1-(1,3-benzothiazol-2-yl)-N-methylbutan-2-amine
CID 63201773
3-(1,3-benzothiazol-2-yl)-2-fluoropropanoic acid
CID 79819155
2-(2-chloro-2-cyclopropylethyl)-1,3-benzothiazole
CID 63352973
1-(1,3-benzothiazol-2-yl)-3-phenylpentan-2-amine
CID 105016121
1-(1,3-benzothiazol-2-yl)-3-phenylpentan-2-ol
CID 115823008

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(1-phenylcyclopropyl)ethyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-bromo-2-(1-phenylcyclopropyl)ethyl]-1,3-benzothiazole (CID 66459032) is 2-[2-bromo-2-(1-phenylcyclopropyl)ethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-bromo-2-(1-phenylcyclopropyl)ethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-bromo-2-(1-phenylcyclopropyl)ethyl]-1,3-benzothiazole is BrC(Cc1nc2ccccc2s1)C1(c2ccccc2)CC1.
What is the InChIKey of 2-[2-bromo-2-(1-phenylcyclopropyl)ethyl]-1,3-benzothiazole?
The InChIKey is KEAPBQPHXYVCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNS/c19-16(18(10-11-18)13-6-2-1-3-7-13)12-17-20-14-8-4-5-9-15(14)21-17/h1-9,16H,10-12H2.
What are the key properties of 2-[2-bromo-2-(1-phenylcyclopropyl)ethyl]-1,3-benzothiazole?
2-[2-bromo-2-(1-phenylcyclopropyl)ethyl]-1,3-benzothiazole has a molecular weight of 358.30 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(1-phenylcyclopropyl)ethyl]-1,3-benzothiazole is sourced from PubChem (CID 66459032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).