4-(chloromethyl)-2-(3-methoxythiophen-2-yl)-1,3-oxazole

C9H8ClNO2S — CID 81119798

IUPAC4-(chloromethyl)-2-(3-methoxythiophen-2-yl)-1,3-oxazole
SMILESCOc1ccsc1-c1nc(CCl)co1
InChIInChI=1S/C9H8ClNO2S/c1-12-7-2-3-14-8(7)9-11-6(4-10)5-13-9/h2-3,5H,4H2,1H3
InChIKeyDMMJOICPMUHNHE-UHFFFAOYSA-N
MW229.69 g/mol
LogP3.15
Rot. Bonds3

About 4-(chloromethyl)-2-(3-methoxythiophen-2-yl)-1,3-oxazole

4-(chloromethyl)-2-(3-methoxythiophen-2-yl)-1,3-oxazole (PubChem CID 81119798) has the molecular formula C9H8ClNO2S and a molecular weight of 229.69 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(3-methoxythiophen-2-yl)-1,3-oxazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-(3-methoxythiophen-2-yl)-1,3-oxazole
PubChem CID81119798
Molecular FormulaC9H8ClNO2S
Molecular Weight229.69 g/mol
Exact Mass229.00
IUPAC Name4-(chloromethyl)-2-(3-methoxythiophen-2-yl)-1,3-oxazole
SMILESCOc1ccsc1-c1nc(CCl)co1
InChIInChI=1S/C9H8ClNO2S/c1-12-7-2-3-14-8(7)9-11-6(4-10)5-13-9/h2-3,5H,4H2,1H3
InChIKeyDMMJOICPMUHNHE-UHFFFAOYSA-N
XLogP3.15
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.69
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(chloromethyl)-2-(3-chlorothiophen-2-yl)-1,3-oxazole
CID 22009585
4-(chloromethyl)-2-thiophen-2-yl-1,3-oxazole
CID 2529531
4-(chloromethyl)-2-(2-fluoro-6-methoxyphenyl)-1,3-oxazole
CID 65431930
3-methoxy-2-(3-methoxythiophen-2-yl)thiophene
CID 10609306
4-(chloromethyl)-2-(3-chloro-4-methylthiophen-2-yl)-1,3-oxazole
CID 103404233
5-[4-(chloromethyl)-1,3-oxazol-2-yl]-2-methoxybenzonitrile
CID 175553217
[2-(3-chlorothiophen-2-yl)-1,3-oxazol-4-yl]methanamine
CID 80641432
4-(chloromethyl)-2-(4-methoxyphenyl)-1,3-oxazole;4-(isocyanomethyl)-2-(4-methoxyphenyl)-1,3-oxazole
CID 161103222
N-[[2-(3-bromothiophen-2-yl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 65288355
5-(3-methoxythiophen-2-yl)-3H-1,3,4-oxadiazol-2-one
CID 81128699
N-[[2-(3-bromothiophen-2-yl)-1,3-oxazol-4-yl]methyl]-2-methylpropan-2-amine
CID 65287912
4-(methoxymethyl)-2-(3-methoxythiophen-2-yl)-1,3-oxazole-5-carboxylic acid
CID 114373983

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-(3-methoxythiophen-2-yl)-1,3-oxazole?
The IUPAC name of 4-(chloromethyl)-2-(3-methoxythiophen-2-yl)-1,3-oxazole (CID 81119798) is 4-(chloromethyl)-2-(3-methoxythiophen-2-yl)-1,3-oxazole.
What is the SMILES notation for 4-(chloromethyl)-2-(3-methoxythiophen-2-yl)-1,3-oxazole?
The canonical SMILES for 4-(chloromethyl)-2-(3-methoxythiophen-2-yl)-1,3-oxazole is COc1ccsc1-c1nc(CCl)co1.
What is the InChIKey of 4-(chloromethyl)-2-(3-methoxythiophen-2-yl)-1,3-oxazole?
The InChIKey is DMMJOICPMUHNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO2S/c1-12-7-2-3-14-8(7)9-11-6(4-10)5-13-9/h2-3,5H,4H2,1H3.
What are the key properties of 4-(chloromethyl)-2-(3-methoxythiophen-2-yl)-1,3-oxazole?
4-(chloromethyl)-2-(3-methoxythiophen-2-yl)-1,3-oxazole has a molecular weight of 229.69 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(3-methoxythiophen-2-yl)-1,3-oxazole is sourced from PubChem (CID 81119798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).