[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate

C16H17BrN2O3S — CID 42981523

IUPAC[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
SMILESCc1nc(CC(=O)OCC(=O)NC(C)c2ccc(Br)cc2)cs1
InChIInChI=1S/C16H17BrN2O3S/c1-10(12-3-5-13(17)6-4-12)18-15(20)8-22-16(21)7-14-9-23-11(2)19-14/h3-6,9-10H,7-8H2,1-2H3,(H,18,20)
InChIKeyLDPLMIQFJCACGB-UHFFFAOYSA-N
MW397.29 g/mol
LogP3.18
Rot. Bonds6

About [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate

[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate (PubChem CID 42981523) has the molecular formula C16H17BrN2O3S and a molecular weight of 397.29 g/mol. Its IUPAC name is [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Name[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
PubChem CID42981523
Molecular FormulaC16H17BrN2O3S
Molecular Weight397.29 g/mol
Exact Mass396.01
IUPAC Name[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
SMILESCc1nc(CC(=O)OCC(=O)NC(C)c2ccc(Br)cc2)cs1
InChIInChI=1S/C16H17BrN2O3S/c1-10(12-3-5-13(17)6-4-12)18-15(20)8-22-16(21)7-14-9-23-11(2)19-14/h3-6,9-10H,7-8H2,1-2H3,(H,18,20)
InChIKeyLDPLMIQFJCACGB-UHFFFAOYSA-N
XLogP3.18
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[1-(furan-2-yl)ethylamino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 43032895
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 7798730
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 46646103
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8011202
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8578991
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661190
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 8813626
[2-oxo-2-(prop-2-enylamino)ethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55327942
ethyl 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoate
CID 68866417
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 42981504
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate
CID 7814007
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
CID 8818095

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate?
The IUPAC name of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate (CID 42981523) is [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate is Cc1nc(CC(=O)OCC(=O)NC(C)c2ccc(Br)cc2)cs1.
What is the InChIKey of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate?
The InChIKey is LDPLMIQFJCACGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3S/c1-10(12-3-5-13(17)6-4-12)18-15(20)8-22-16(21)7-14-9-23-11(2)19-14/h3-6,9-10H,7-8H2,1-2H3,(H,18,20).
What are the key properties of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate?
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate has a molecular weight of 397.29 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 42981523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).