2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole

C16H14ClNOS — CID 66459132

IUPAC2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole
SMILESCOc1ccc(C(Cl)Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H14ClNOS/c1-19-12-8-6-11(7-9-12)13(17)10-16-18-14-4-2-3-5-15(14)20-16/h2-9,13H,10H2,1H3
InChIKeyYBRPLTDRABJIHB-UHFFFAOYSA-N
MW303.81 g/mol
LogP4.83
Rot. Bonds4

About 2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole

2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole (PubChem CID 66459132) has the molecular formula C16H14ClNOS and a molecular weight of 303.81 g/mol. Its IUPAC name is 2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole
PubChem CID66459132
Molecular FormulaC16H14ClNOS
Molecular Weight303.81 g/mol
Exact Mass303.05
IUPAC Name2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole
SMILESCOc1ccc(C(Cl)Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H14ClNOS/c1-19-12-8-6-11(7-9-12)13(17)10-16-18-14-4-2-3-5-15(14)20-16/h2-9,13H,10H2,1H3
InChIKeyYBRPLTDRABJIHB-UHFFFAOYSA-N
XLogP4.83
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 54.83
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-(4-chlorophenyl)ethyl]-1,3-benzothiazole
CID 66459136
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methoxyphenyl)ethanamine
CID 28665345
2-[2-chloro-2-(2-methylphenyl)ethyl]-1,3-benzothiazole
CID 66458930
2-(2-chlorobutyl)-1,3-benzothiazole
CID 63202547
1-(1,3-benzothiazol-2-yl)-3-methoxypropan-2-amine
CID 63197747
2-[2-bromo-2-(4-ethoxyphenyl)ethyl]-1,3-benzothiazole
CID 66460052
2-(1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)ethanol
CID 66461067
2-(2-chloropentyl)-1,3-benzothiazole
CID 63203228
2-(2-chloro-4-methylpentyl)-1,3-benzothiazole
CID 66461954
2-[2-bromo-2-(2-methoxyphenyl)ethyl]-1,3-benzothiazole
CID 66460253
1,3-benzothiazol-2-yl-(4-methoxyphenyl)methanol
CID 647548
2-(2-phenylbutyl)-1,3-benzothiazole
CID 56999152

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole (CID 66459132) is 2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole is COc1ccc(C(Cl)Cc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole?
The InChIKey is YBRPLTDRABJIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNOS/c1-19-12-8-6-11(7-9-12)13(17)10-16-18-14-4-2-3-5-15(14)20-16/h2-9,13H,10H2,1H3.
What are the key properties of 2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole?
2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole has a molecular weight of 303.81 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole is sourced from PubChem (CID 66459132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).