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

C14H12ClNOS — CID 66459124

IUPAC2-[2-chloro-2-(5-methylthiophen-2-yl)ethyl]-1,3-benzoxazole
SMILESCc1ccc(C(Cl)Cc2nc3ccccc3o2)s1
InChIInChI=1S/C14H12ClNOS/c1-9-6-7-13(18-9)10(15)8-14-16-11-4-2-3-5-12(11)17-14/h2-7,10H,8H2,1H3
InChIKeyCCPZHHQQUWKXTN-UHFFFAOYSA-N
MW277.78 g/mol
LogP4.72
Rot. Bonds3

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

2-[2-chloro-2-(5-methylthiophen-2-yl)ethyl]-1,3-benzoxazole (PubChem CID 66459124) has the molecular formula C14H12ClNOS and a molecular weight of 277.78 g/mol. Its IUPAC name is 2-[2-chloro-2-(5-methylthiophen-2-yl)ethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-chloro-2-(5-methylthiophen-2-yl)ethyl]-1,3-benzoxazole
PubChem CID66459124
Molecular FormulaC14H12ClNOS
Molecular Weight277.78 g/mol
Exact Mass277.03
IUPAC Name2-[2-chloro-2-(5-methylthiophen-2-yl)ethyl]-1,3-benzoxazole
SMILESCc1ccc(C(Cl)Cc2nc3ccccc3o2)s1
InChIInChI=1S/C14H12ClNOS/c1-9-6-7-13(18-9)10(15)8-14-16-11-4-2-3-5-12(11)17-14/h2-7,10H,8H2,1H3
InChIKeyCCPZHHQQUWKXTN-UHFFFAOYSA-N
XLogP4.72
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 54.72
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-(4,5-dimethylthiophen-2-yl)ethyl]-1,3-benzoxazole
CID 66461542
2-[2-chloro-2-(3,5-dimethylphenyl)ethyl]-1,3-benzoxazole
CID 66460334
2-[2-chloro-2-(3-methylphenyl)ethyl]-1,3-benzoxazole
CID 66459118
2-[2-chloro-2-(2,5-dimethylphenyl)ethyl]-1,3-benzoxazole
CID 66461340
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-chloro-2-(5-fluoro-2-methylphenyl)ethyl]-1,3-benzoxazole
CID 66459737
2-[2-(3-bromothiophen-2-yl)-2-chloroethyl]-1,3-benzoxazole
CID 66461342
2-[2-chloro-2-(2,3-dichlorophenyl)ethyl]-1,3-benzoxazole
CID 66461337
1-(1,3-benzoxazol-2-yl)propan-2-amine;ethane
CID 142930322
2-[2-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole
CID 114031538
2-[(2R)-2-phenylpropyl]-1,3-benzoxazole
CID 134964619

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-2-(5-methylthiophen-2-yl)ethyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-chloro-2-(5-methylthiophen-2-yl)ethyl]-1,3-benzoxazole (CID 66459124) is 2-[2-chloro-2-(5-methylthiophen-2-yl)ethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-chloro-2-(5-methylthiophen-2-yl)ethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-chloro-2-(5-methylthiophen-2-yl)ethyl]-1,3-benzoxazole is Cc1ccc(C(Cl)Cc2nc3ccccc3o2)s1.
What is the InChIKey of 2-[2-chloro-2-(5-methylthiophen-2-yl)ethyl]-1,3-benzoxazole?
The InChIKey is CCPZHHQQUWKXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNOS/c1-9-6-7-13(18-9)10(15)8-14-16-11-4-2-3-5-12(11)17-14/h2-7,10H,8H2,1H3.
What are the key properties of 2-[2-chloro-2-(5-methylthiophen-2-yl)ethyl]-1,3-benzoxazole?
2-[2-chloro-2-(5-methylthiophen-2-yl)ethyl]-1,3-benzoxazole has a molecular weight of 277.78 g/mol, XLogP of 4.72, 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-(5-methylthiophen-2-yl)ethyl]-1,3-benzoxazole is sourced from PubChem (CID 66459124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).