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

C14H12BrNOS2 — CID 81139257

IUPAC2-[2-bromo-2-(3-methoxythiophen-2-yl)ethyl]-1,3-benzothiazole
SMILESCOc1ccsc1C(Br)Cc1nc2ccccc2s1
InChIInChI=1S/C14H12BrNOS2/c1-17-11-6-7-18-14(11)9(15)8-13-16-10-4-2-3-5-12(10)19-13/h2-7,9H,8H2,1H3
InChIKeyYQASHQJVBFEPNT-UHFFFAOYSA-N
MW354.29 g/mol
LogP5.05
Rot. Bonds4

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

2-[2-bromo-2-(3-methoxythiophen-2-yl)ethyl]-1,3-benzothiazole (PubChem CID 81139257) has the molecular formula C14H12BrNOS2 and a molecular weight of 354.29 g/mol. Its IUPAC name is 2-[2-bromo-2-(3-methoxythiophen-2-yl)ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-bromo-2-(3-methoxythiophen-2-yl)ethyl]-1,3-benzothiazole
PubChem CID81139257
Molecular FormulaC14H12BrNOS2
Molecular Weight354.29 g/mol
Exact Mass352.95
IUPAC Name2-[2-bromo-2-(3-methoxythiophen-2-yl)ethyl]-1,3-benzothiazole
SMILESCOc1ccsc1C(Br)Cc1nc2ccccc2s1
InChIInChI=1S/C14H12BrNOS2/c1-17-11-6-7-18-14(11)9(15)8-13-16-10-4-2-3-5-12(10)19-13/h2-7,9H,8H2,1H3
InChIKeyYQASHQJVBFEPNT-UHFFFAOYSA-N
XLogP5.05
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.29
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-2-(2-methoxyphenyl)ethyl]-1,3-benzothiazole
CID 66460253
2-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-1,3-benzothiazole
CID 115370364
2-(1,3-benzothiazol-2-yl)-1-(3-methylthiophen-2-yl)ethanamine
CID 43118621
2-[2-bromo-2-(4-ethoxyphenyl)ethyl]-1,3-benzothiazole
CID 66460052
1-(1,3-benzothiazol-2-yl)-3-methoxypropan-2-amine
CID 63197747
2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole
CID 66459132
2-(1,3-benzothiazol-2-yl)-1-(2-methoxy-4-methylphenyl)ethanamine
CID 106791130
2-[2-bromo-2-(2,3,4-trifluorophenyl)ethyl]-1,3-benzothiazole
CID 79755788
2-[2-bromo-2-(5-chloro-2-methylphenyl)ethyl]-1,3-benzothiazole
CID 82890302
2-(1,3-benzothiazol-2-yl)-1-(3-chlorothiophen-2-yl)-N-ethylethanamine
CID 80641097
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxyphenyl)ethanamine
CID 28665271
2-(2-chlorobutyl)-1,3-benzothiazole
CID 63202547

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(3-methoxythiophen-2-yl)ethyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-bromo-2-(3-methoxythiophen-2-yl)ethyl]-1,3-benzothiazole (CID 81139257) is 2-[2-bromo-2-(3-methoxythiophen-2-yl)ethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-bromo-2-(3-methoxythiophen-2-yl)ethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-bromo-2-(3-methoxythiophen-2-yl)ethyl]-1,3-benzothiazole is COc1ccsc1C(Br)Cc1nc2ccccc2s1.
What is the InChIKey of 2-[2-bromo-2-(3-methoxythiophen-2-yl)ethyl]-1,3-benzothiazole?
The InChIKey is YQASHQJVBFEPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNOS2/c1-17-11-6-7-18-14(11)9(15)8-13-16-10-4-2-3-5-12(10)19-13/h2-7,9H,8H2,1H3.
What are the key properties of 2-[2-bromo-2-(3-methoxythiophen-2-yl)ethyl]-1,3-benzothiazole?
2-[2-bromo-2-(3-methoxythiophen-2-yl)ethyl]-1,3-benzothiazole has a molecular weight of 354.29 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(3-methoxythiophen-2-yl)ethyl]-1,3-benzothiazole is sourced from PubChem (CID 81139257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).