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

C12H11Br2NO2S2 — CID 62031359

IUPAC1-(2,5-dibromothiophen-3-yl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethanone
SMILESCc1ncsc1CCOCC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C12H11Br2NO2S2/c1-7-10(18-6-15-7)2-3-17-5-9(16)8-4-11(13)19-12(8)14/h4,6H,2-3,5H2,1H3
InChIKeyHOETYTDWAGDTFX-UHFFFAOYSA-N
MW425.17 g/mol
LogP4.48
Rot. Bonds6

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

1-(2,5-dibromothiophen-3-yl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethanone (PubChem CID 62031359) has the molecular formula C12H11Br2NO2S2 and a molecular weight of 425.17 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethanone
PubChem CID62031359
Molecular FormulaC12H11Br2NO2S2
Molecular Weight425.17 g/mol
Exact Mass422.86
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethanone
SMILESCc1ncsc1CCOCC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C12H11Br2NO2S2/c1-7-10(18-6-15-7)2-3-17-5-9(16)8-4-11(13)19-12(8)14/h4,6H,2-3,5H2,1H3
InChIKeyHOETYTDWAGDTFX-UHFFFAOYSA-N
XLogP4.48
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.17
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenyl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethanone
CID 62030972
1-(4-chlorophenyl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethanone
CID 62029259
1-(4-ethylphenyl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethanone
CID 62031543
1-(2,5-dibromothiophen-3-yl)-2-(3,3,3-trifluoropropoxy)ethanone
CID 82956286
4-methyl-5-[2-[6-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]hexoxy]ethyl]-1,3-thiazole
CID 11474127
methyl 2-bromo-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanoate
CID 81091489
bis[2-(4-methyl-1,3-thiazol-5-yl)ethyl] butanedioate
CID 10406736
N-(5-amino-2-methylphenyl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]acetamide
CID 29036846
2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanoic acid
CID 65444170
4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]but-2-enoic acid
CID 76940783
4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1-phenylbutan-1-one
CID 62030778
N-(5-amino-2-chlorophenyl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]acetamide
CID 43376685

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethanone (CID 62031359) is 1-(2,5-dibromothiophen-3-yl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethanone is Cc1ncsc1CCOCC(=O)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethanone?
The InChIKey is HOETYTDWAGDTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2NO2S2/c1-7-10(18-6-15-7)2-3-17-5-9(16)8-4-11(13)19-12(8)14/h4,6H,2-3,5H2,1H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethanone?
1-(2,5-dibromothiophen-3-yl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethanone has a molecular weight of 425.17 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethanone is sourced from PubChem (CID 62031359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).