2-[2-chloro-2-(4,5-dimethylthiophen-2-yl)ethyl]-1,3-benzoxazole

C15H14ClNOS — CID 66461542

IUPAC2-[2-chloro-2-(4,5-dimethylthiophen-2-yl)ethyl]-1,3-benzoxazole
SMILESCc1cc(C(Cl)Cc2nc3ccccc3o2)sc1C
InChIInChI=1S/C15H14ClNOS/c1-9-7-14(19-10(9)2)11(16)8-15-17-12-5-3-4-6-13(12)18-15/h3-7,11H,8H2,1-2H3
InChIKeyQGIFTIRTALPEIN-UHFFFAOYSA-N
MW291.80 g/mol
LogP5.03
Rot. Bonds3

About 2-[2-chloro-2-(4,5-dimethylthiophen-2-yl)ethyl]-1,3-benzoxazole

2-[2-chloro-2-(4,5-dimethylthiophen-2-yl)ethyl]-1,3-benzoxazole (PubChem CID 66461542) has the molecular formula C15H14ClNOS and a molecular weight of 291.80 g/mol. Its IUPAC name is 2-[2-chloro-2-(4,5-dimethylthiophen-2-yl)ethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-chloro-2-(4,5-dimethylthiophen-2-yl)ethyl]-1,3-benzoxazole
PubChem CID66461542
Molecular FormulaC15H14ClNOS
Molecular Weight291.80 g/mol
Exact Mass291.05
IUPAC Name2-[2-chloro-2-(4,5-dimethylthiophen-2-yl)ethyl]-1,3-benzoxazole
SMILESCc1cc(C(Cl)Cc2nc3ccccc3o2)sc1C
InChIInChI=1S/C15H14ClNOS/c1-9-7-14(19-10(9)2)11(16)8-15-17-12-5-3-4-6-13(12)18-15/h3-7,11H,8H2,1-2H3
InChIKeyQGIFTIRTALPEIN-UHFFFAOYSA-N
XLogP5.03
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.80
LogP ≤ 55.03
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-(5-methylthiophen-2-yl)ethyl]-1,3-benzoxazole
CID 66459124
2-[2-chloro-2-(3-methylphenyl)ethyl]-1,3-benzoxazole
CID 66459118
2-[2-chloro-2-(3,5-dimethylphenyl)ethyl]-1,3-benzoxazole
CID 66460334
2-[2-chloro-2-(2,5-dimethylphenyl)ethyl]-1,3-benzoxazole
CID 66461340
2-[2-chloro-2-(5-fluoro-2-methylphenyl)ethyl]-1,3-benzoxazole
CID 66459737
2-[2-(2-bromophenyl)-2-chloroethyl]-1,3-benzoxazole
CID 66461939
2-[2-chloro-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole
CID 80642429
2-[2-(3-bromothiophen-2-yl)-2-chloroethyl]-1,3-benzoxazole
CID 66461342
2-[2-bromo-2-(2,4,6-trimethylphenyl)ethyl]-1,3-benzoxazole
CID 66461842
2-[2-chloro-2-(2,3-dichlorophenyl)ethyl]-1,3-benzoxazole
CID 66461337
(1S)-2-(1,3-benzoxazol-2-yl)-1-(2-methylphenyl)ethanol
CID 146169064
2-[2-bromo-2-(2,5-dibromothiophen-3-yl)ethyl]-1,3-benzoxazole
CID 107967289

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-2-(4,5-dimethylthiophen-2-yl)ethyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-chloro-2-(4,5-dimethylthiophen-2-yl)ethyl]-1,3-benzoxazole (CID 66461542) is 2-[2-chloro-2-(4,5-dimethylthiophen-2-yl)ethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-chloro-2-(4,5-dimethylthiophen-2-yl)ethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-chloro-2-(4,5-dimethylthiophen-2-yl)ethyl]-1,3-benzoxazole is Cc1cc(C(Cl)Cc2nc3ccccc3o2)sc1C.
What is the InChIKey of 2-[2-chloro-2-(4,5-dimethylthiophen-2-yl)ethyl]-1,3-benzoxazole?
The InChIKey is QGIFTIRTALPEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNOS/c1-9-7-14(19-10(9)2)11(16)8-15-17-12-5-3-4-6-13(12)18-15/h3-7,11H,8H2,1-2H3.
What are the key properties of 2-[2-chloro-2-(4,5-dimethylthiophen-2-yl)ethyl]-1,3-benzoxazole?
2-[2-chloro-2-(4,5-dimethylthiophen-2-yl)ethyl]-1,3-benzoxazole has a molecular weight of 291.80 g/mol, XLogP of 5.03, 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-(4,5-dimethylthiophen-2-yl)ethyl]-1,3-benzoxazole is sourced from PubChem (CID 66461542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).