1-(4-bromophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-2H-1,3-thiazol-3-yl]ethanone;hydrobromide

C14H17Br2NO2S — CID 173083924

IUPAC1-(4-bromophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-2H-1,3-thiazol-3-yl]ethanone;hydrobromide
SMILESBr.CC1=C(CCO)SCN1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO2S.BrH/c1-10-14(6-7-17)19-9-16(10)8-13(18)11-2-4-12(15)5-3-11;/h2-5,17H,6-9H2,1H3;1H
InChIKeyDNPBAFIMRPXAFM-UHFFFAOYSA-N
MW423.17 g/mol
LogP3.83
Rot. Bonds5

About 1-(4-bromophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-2H-1,3-thiazol-3-yl]ethanone;hydrobromide

1-(4-bromophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-2H-1,3-thiazol-3-yl]ethanone;hydrobromide (PubChem CID 173083924) has the molecular formula C14H17Br2NO2S and a molecular weight of 423.17 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-2H-1,3-thiazol-3-yl]ethanone;hydrobromide.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-2H-1,3-thiazol-3-yl]ethanone;hydrobromide
PubChem CID173083924
Molecular FormulaC14H17Br2NO2S
Molecular Weight423.17 g/mol
Exact Mass420.93
IUPAC Name1-(4-bromophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-2H-1,3-thiazol-3-yl]ethanone;hydrobromide
SMILESBr.CC1=C(CCO)SCN1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO2S.BrH/c1-10-14(6-7-17)19-9-16(10)8-13(18)11-2-4-12(15)5-3-11;/h2-5,17H,6-9H2,1H3;1H
InChIKeyDNPBAFIMRPXAFM-UHFFFAOYSA-N
XLogP3.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.17
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-2H-1,3-thiazol-3-yl]ethanone;hydrobromide?
The IUPAC name of 1-(4-bromophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-2H-1,3-thiazol-3-yl]ethanone;hydrobromide (CID 173083924) is 1-(4-bromophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-2H-1,3-thiazol-3-yl]ethanone;hydrobromide.
What is the SMILES notation for 1-(4-bromophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-2H-1,3-thiazol-3-yl]ethanone;hydrobromide?
The canonical SMILES for 1-(4-bromophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-2H-1,3-thiazol-3-yl]ethanone;hydrobromide is Br.CC1=C(CCO)SCN1CC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-2H-1,3-thiazol-3-yl]ethanone;hydrobromide?
The InChIKey is DNPBAFIMRPXAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2S.BrH/c1-10-14(6-7-17)19-9-16(10)8-13(18)11-2-4-12(15)5-3-11;/h2-5,17H,6-9H2,1H3;1H.
What are the key properties of 1-(4-bromophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-2H-1,3-thiazol-3-yl]ethanone;hydrobromide?
1-(4-bromophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-2H-1,3-thiazol-3-yl]ethanone;hydrobromide has a molecular weight of 423.17 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-2H-1,3-thiazol-3-yl]ethanone;hydrobromide is sourced from PubChem (CID 173083924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).