4-(chloromethyl)-2-(3-chloro-4-methylthiophen-2-yl)-1,3-oxazole

C9H7Cl2NOS — CID 103404233

IUPAC4-(chloromethyl)-2-(3-chloro-4-methylthiophen-2-yl)-1,3-oxazole
SMILESCc1csc(-c2nc(CCl)co2)c1Cl
InChIInChI=1S/C9H7Cl2NOS/c1-5-4-14-8(7(5)11)9-12-6(2-10)3-13-9/h3-4H,2H2,1H3
InChIKeyXXPACNMUASXJFH-UHFFFAOYSA-N
MW248.13 g/mol
LogP4.10
Rot. Bonds2

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

4-(chloromethyl)-2-(3-chloro-4-methylthiophen-2-yl)-1,3-oxazole (PubChem CID 103404233) has the molecular formula C9H7Cl2NOS and a molecular weight of 248.13 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(3-chloro-4-methylthiophen-2-yl)-1,3-oxazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-(3-chloro-4-methylthiophen-2-yl)-1,3-oxazole
PubChem CID103404233
Molecular FormulaC9H7Cl2NOS
Molecular Weight248.13 g/mol
Exact Mass246.96
IUPAC Name4-(chloromethyl)-2-(3-chloro-4-methylthiophen-2-yl)-1,3-oxazole
SMILESCc1csc(-c2nc(CCl)co2)c1Cl
InChIInChI=1S/C9H7Cl2NOS/c1-5-4-14-8(7(5)11)9-12-6(2-10)3-13-9/h3-4H,2H2,1H3
InChIKeyXXPACNMUASXJFH-UHFFFAOYSA-N
XLogP4.10
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.13
LogP ≤ 54.10
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

4-(chloromethyl)-2-(3-chlorothiophen-2-yl)-1,3-oxazole
CID 22009585
4-(chloromethyl)-2-(3-methoxythiophen-2-yl)-1,3-oxazole
CID 81119798
2-(3-chloro-4-methylthiophen-2-yl)-5-iodo-1,3,4-oxadiazole
CID 103407386
4-(chloromethyl)-2-(2-chloro-4-methylphenyl)-1,3-oxazole
CID 106862629
4-(chloromethyl)-2-thiophen-2-yl-1,3-oxazole
CID 2529531
2-(5-bromo-2-methylphenyl)-4-(chloromethyl)-1,3-oxazole
CID 65311925
[5-(3-chloro-4-methylthiophen-2-yl)-1,3-oxazol-4-yl]methanamine
CID 103407154
[2-(3-chlorothiophen-2-yl)-1,3-oxazol-4-yl]methanamine
CID 80641432
2-(chloromethyl)-5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-thiadiazole
CID 103406706
1-[5-(3-chloro-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 103405255
[2-(4-methyl-1,3-thiazol-5-yl)-1,3-oxazol-4-yl]methanamine
CID 82505420
4-(chloromethyl)-2-(3-methyl-2-nitrophenyl)-1,3-oxazole
CID 54887697

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-(3-chloro-4-methylthiophen-2-yl)-1,3-oxazole?
The IUPAC name of 4-(chloromethyl)-2-(3-chloro-4-methylthiophen-2-yl)-1,3-oxazole (CID 103404233) is 4-(chloromethyl)-2-(3-chloro-4-methylthiophen-2-yl)-1,3-oxazole.
What is the SMILES notation for 4-(chloromethyl)-2-(3-chloro-4-methylthiophen-2-yl)-1,3-oxazole?
The canonical SMILES for 4-(chloromethyl)-2-(3-chloro-4-methylthiophen-2-yl)-1,3-oxazole is Cc1csc(-c2nc(CCl)co2)c1Cl.
What is the InChIKey of 4-(chloromethyl)-2-(3-chloro-4-methylthiophen-2-yl)-1,3-oxazole?
The InChIKey is XXPACNMUASXJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NOS/c1-5-4-14-8(7(5)11)9-12-6(2-10)3-13-9/h3-4H,2H2,1H3.
What are the key properties of 4-(chloromethyl)-2-(3-chloro-4-methylthiophen-2-yl)-1,3-oxazole?
4-(chloromethyl)-2-(3-chloro-4-methylthiophen-2-yl)-1,3-oxazole has a molecular weight of 248.13 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(3-chloro-4-methylthiophen-2-yl)-1,3-oxazole is sourced from PubChem (CID 103404233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).