5-(1-benzothiophen-2-yl)-3-(chloromethyl)-1,2-oxazole

C12H8ClNOS — CID 114911405

IUPAC5-(1-benzothiophen-2-yl)-3-(chloromethyl)-1,2-oxazole
SMILESClCc1cc(-c2cc3ccccc3s2)on1
InChIInChI=1S/C12H8ClNOS/c13-7-9-6-10(15-14-9)12-5-8-3-1-2-4-11(8)16-12/h1-6H,7H2
InChIKeyCDLBEAVJIMIIGA-UHFFFAOYSA-N
MW249.72 g/mol
LogP4.30
Rot. Bonds2

About 5-(1-benzothiophen-2-yl)-3-(chloromethyl)-1,2-oxazole

5-(1-benzothiophen-2-yl)-3-(chloromethyl)-1,2-oxazole (PubChem CID 114911405) has the molecular formula C12H8ClNOS and a molecular weight of 249.72 g/mol. Its IUPAC name is 5-(1-benzothiophen-2-yl)-3-(chloromethyl)-1,2-oxazole.

Molecular Properties

Compound Name5-(1-benzothiophen-2-yl)-3-(chloromethyl)-1,2-oxazole
PubChem CID114911405
Molecular FormulaC12H8ClNOS
Molecular Weight249.72 g/mol
Exact Mass249.00
IUPAC Name5-(1-benzothiophen-2-yl)-3-(chloromethyl)-1,2-oxazole
SMILESClCc1cc(-c2cc3ccccc3s2)on1
InChIInChI=1S/C12H8ClNOS/c13-7-9-6-10(15-14-9)12-5-8-3-1-2-4-11(8)16-12/h1-6H,7H2
InChIKeyCDLBEAVJIMIIGA-UHFFFAOYSA-N
XLogP4.30
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.72
LogP ≤ 54.30
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

1-[5-(1-benzothiophen-2-yl)-1,2-oxazol-3-yl]-N-methylmethanamine
CID 114911396
5-(1-benzothiophen-2-yl)-3-chloro-1,2,4-oxadiazole
CID 112571951
3-(1-benzothiophen-2-yl)-4-methyl-1,2-oxazol-5-amine
CID 61406979
5-(1-benzothiophen-2-yl)-3-(1-chlorobutyl)-1,2,4-oxadiazole
CID 103096007
[2-(1-benzothiophen-2-yl)thiophen-3-yl]methanol
CID 19864548
2-(5-methylthiophen-2-yl)-1-benzothiophene
CID 23543358
3-(1-benzothiophen-2-yl)-4H-1,2-oxazol-5-one
CID 114911013
1-[5-(1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61406799
2-[13-(1-benzothiophen-2-yl)pentacen-6-yl]-1-benzothiophene
CID 86041165
2,3-bis(1-benzothiophen-2-yl)cycloprop-2-en-1-one
CID 15515264
1-benzothiophen-2-ylmethanamine;hydroiodide
CID 175928794
5-(1-benzothiophen-2-yl)-2,3-dihydrofuran
CID 135169502

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-2-yl)-3-(chloromethyl)-1,2-oxazole?
The IUPAC name of 5-(1-benzothiophen-2-yl)-3-(chloromethyl)-1,2-oxazole (CID 114911405) is 5-(1-benzothiophen-2-yl)-3-(chloromethyl)-1,2-oxazole.
What is the SMILES notation for 5-(1-benzothiophen-2-yl)-3-(chloromethyl)-1,2-oxazole?
The canonical SMILES for 5-(1-benzothiophen-2-yl)-3-(chloromethyl)-1,2-oxazole is ClCc1cc(-c2cc3ccccc3s2)on1.
What is the InChIKey of 5-(1-benzothiophen-2-yl)-3-(chloromethyl)-1,2-oxazole?
The InChIKey is CDLBEAVJIMIIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNOS/c13-7-9-6-10(15-14-9)12-5-8-3-1-2-4-11(8)16-12/h1-6H,7H2.
What are the key properties of 5-(1-benzothiophen-2-yl)-3-(chloromethyl)-1,2-oxazole?
5-(1-benzothiophen-2-yl)-3-(chloromethyl)-1,2-oxazole has a molecular weight of 249.72 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-2-yl)-3-(chloromethyl)-1,2-oxazole is sourced from PubChem (CID 114911405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).