1-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone

C12H9Cl2NO2S — CID 2744855

IUPAC1-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
SMILESCC(=O)c1csc(COc2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C12H9Cl2NO2S/c1-7(16)11-6-18-12(15-11)5-17-10-3-8(13)2-9(14)4-10/h2-4,6H,5H2,1H3
InChIKeyGVMHIGWJDPGKRS-UHFFFAOYSA-N
MW302.18 g/mol
LogP4.23
Rot. Bonds4

About 1-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone

1-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone (PubChem CID 2744855) has the molecular formula C12H9Cl2NO2S and a molecular weight of 302.18 g/mol. Its IUPAC name is 1-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
PubChem CID2744855
Molecular FormulaC12H9Cl2NO2S
Molecular Weight302.18 g/mol
Exact Mass300.97
IUPAC Name1-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
SMILESCC(=O)c1csc(COc2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C12H9Cl2NO2S/c1-7(16)11-6-18-12(15-11)5-17-10-3-8(13)2-9(14)4-10/h2-4,6H,5H2,1H3
InChIKeyGVMHIGWJDPGKRS-UHFFFAOYSA-N
XLogP4.23
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone (CID 2744855) is 1-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone is CC(=O)c1csc(COc2cc(Cl)cc(Cl)c2)n1.
What is the InChIKey of 1-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone?
The InChIKey is GVMHIGWJDPGKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NO2S/c1-7(16)11-6-18-12(15-11)5-17-10-3-8(13)2-9(14)4-10/h2-4,6H,5H2,1H3.
What are the key properties of 1-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone?
1-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone has a molecular weight of 302.18 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 2744855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).