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

C13H9Cl2NOS — CID 80642429

IUPAC2-[2-chloro-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole
SMILESClc1ccsc1C(Cl)Cc1nc2ccccc2o1
InChIInChI=1S/C13H9Cl2NOS/c14-8-5-6-18-13(8)9(15)7-12-16-10-3-1-2-4-11(10)17-12/h1-6,9H,7H2
InChIKeyIXZUCVSZYUTZHA-UHFFFAOYSA-N
MW298.19 g/mol
LogP5.07
Rot. Bonds3

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

2-[2-chloro-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole (PubChem CID 80642429) has the molecular formula C13H9Cl2NOS and a molecular weight of 298.19 g/mol. Its IUPAC name is 2-[2-chloro-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-chloro-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole
PubChem CID80642429
Molecular FormulaC13H9Cl2NOS
Molecular Weight298.19 g/mol
Exact Mass296.98
IUPAC Name2-[2-chloro-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole
SMILESClc1ccsc1C(Cl)Cc1nc2ccccc2o1
InChIInChI=1S/C13H9Cl2NOS/c14-8-5-6-18-13(8)9(15)7-12-16-10-3-1-2-4-11(10)17-12/h1-6,9H,7H2
InChIKeyIXZUCVSZYUTZHA-UHFFFAOYSA-N
XLogP5.07
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.19
LogP ≤ 55.07
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-(3-bromothiophen-2-yl)-2-chloroethyl]-1,3-benzoxazole
CID 66461342
2-[2-bromo-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole
CID 80641088
2-[2-chloro-2-(2,3-dichlorophenyl)ethyl]-1,3-benzoxazole
CID 66461337
2-[2-chloro-2-(3-chlorothiophen-2-yl)ethyl]quinoline
CID 80642666
2-(1,3-benzoxazol-2-yl)-1-(3-methylthiophen-2-yl)ethanol
CID 66461865
2-[2-(2-bromophenyl)-2-chloroethyl]-1,3-benzoxazole
CID 66461939
2-[2-chloro-2-(5-methylthiophen-2-yl)ethyl]-1,3-benzoxazole
CID 66459124
2-[2-chloro-2-(3,5-dimethylphenyl)ethyl]-1,3-benzoxazole
CID 66460334
2-[2-chloro-2-(4,5-dimethylthiophen-2-yl)ethyl]-1,3-benzoxazole
CID 66461542
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
4-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-amine
CID 15752390

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-chloro-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole (CID 80642429) is 2-[2-chloro-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-chloro-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-chloro-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole is Clc1ccsc1C(Cl)Cc1nc2ccccc2o1.
What is the InChIKey of 2-[2-chloro-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole?
The InChIKey is IXZUCVSZYUTZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NOS/c14-8-5-6-18-13(8)9(15)7-12-16-10-3-1-2-4-11(10)17-12/h1-6,9H,7H2.
What are the key properties of 2-[2-chloro-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole?
2-[2-chloro-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole has a molecular weight of 298.19 g/mol, XLogP of 5.07, 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-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole is sourced from PubChem (CID 80642429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).