1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromo-5-methoxyphenyl)ethanone

C14H15BrN2O2S — CID 116585868

IUPAC1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromo-5-methoxyphenyl)ethanone
SMILESCOc1ccc(Br)c(CC(=O)c2csc(C(C)N)n2)c1
InChIInChI=1S/C14H15BrN2O2S/c1-8(16)14-17-12(7-20-14)13(18)6-9-5-10(19-2)3-4-11(9)15/h3-5,7-8H,6,16H2,1-2H3
InChIKeyYTCBDPRAJDRLSG-UHFFFAOYSA-N
MW355.26 g/mol
LogP3.36
Rot. Bonds5

About 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromo-5-methoxyphenyl)ethanone

1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromo-5-methoxyphenyl)ethanone (PubChem CID 116585868) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromo-5-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromo-5-methoxyphenyl)ethanone
PubChem CID116585868
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Name1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromo-5-methoxyphenyl)ethanone
SMILESCOc1ccc(Br)c(CC(=O)c2csc(C(C)N)n2)c1
InChIInChI=1S/C14H15BrN2O2S/c1-8(16)14-17-12(7-20-14)13(18)6-9-5-10(19-2)3-4-11(9)15/h3-5,7-8H,6,16H2,1-2H3
InChIKeyYTCBDPRAJDRLSG-UHFFFAOYSA-N
XLogP3.36
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-3-(4-methoxyphenyl)propan-1-one
CID 116585658
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromothiophen-2-yl)ethanone
CID 116585831
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 116585639
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(2,5-dimethoxyphenyl)methanone
CID 116585796
2-(2-bromo-5-methoxyphenyl)-1-(3-chlorothiophen-2-yl)ethanone
CID 114973583
2-(2-bromo-5-methoxyphenyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanone
CID 103407677
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one
CID 65327428
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-tert-butylphenyl)ethanone
CID 116585793
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-amino-3-pyridinyl)ethanone
CID 116585729
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(3-fluorophenyl)ethanone
CID 116585635
1-(2-bromo-5-methoxyphenyl)-5-methoxyhexan-2-one
CID 105102302
2-(1-aminoethyl)-N-(3,5-dimethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 3808142

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromo-5-methoxyphenyl)ethanone?
The IUPAC name of 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromo-5-methoxyphenyl)ethanone (CID 116585868) is 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromo-5-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromo-5-methoxyphenyl)ethanone?
The canonical SMILES for 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromo-5-methoxyphenyl)ethanone is COc1ccc(Br)c(CC(=O)c2csc(C(C)N)n2)c1.
What is the InChIKey of 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromo-5-methoxyphenyl)ethanone?
The InChIKey is YTCBDPRAJDRLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c1-8(16)14-17-12(7-20-14)13(18)6-9-5-10(19-2)3-4-11(9)15/h3-5,7-8H,6,16H2,1-2H3.
What are the key properties of 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromo-5-methoxyphenyl)ethanone?
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromo-5-methoxyphenyl)ethanone has a molecular weight of 355.26 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromo-5-methoxyphenyl)ethanone is sourced from PubChem (CID 116585868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).