[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

C21H19BrN2O3S2 — CID 43046911

IUPAC[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESCC(NC(=O)COC(=O)c1ccc(SCc2cscn2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H19BrN2O3S2/c1-14(15-2-6-17(22)7-3-15)24-20(25)10-27-21(26)16-4-8-19(9-5-16)29-12-18-11-28-13-23-18/h2-9,11,13-14H,10,12H2,1H3,(H,24,25)
InChIKeyKVKAWRYHYFWANV-UHFFFAOYSA-N
MW491.43 g/mol
LogP5.23
Rot. Bonds8

About [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (PubChem CID 43046911) has the molecular formula C21H19BrN2O3S2 and a molecular weight of 491.43 g/mol. Its IUPAC name is [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.

Molecular Properties

Compound Name[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
PubChem CID43046911
Molecular FormulaC21H19BrN2O3S2
Molecular Weight491.43 g/mol
Exact Mass490.00
IUPAC Name[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESCC(NC(=O)COC(=O)c1ccc(SCc2cscn2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H19BrN2O3S2/c1-14(15-2-6-17(22)7-3-15)24-20(25)10-27-21(26)16-4-8-19(9-5-16)29-12-18-11-28-13-23-18/h2-9,11,13-14H,10,12H2,1H3,(H,24,25)
InChIKeyKVKAWRYHYFWANV-UHFFFAOYSA-N
XLogP5.23
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.43
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate
CID 2625805
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 8532592
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 30604792
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 30392698
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391734
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18170167
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010009
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 46646103
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18155250
[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 95181177
[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 4-ethoxybenzoate
CID 50929640
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 8580616

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The IUPAC name of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (CID 43046911) is [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.
What is the SMILES notation for [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The canonical SMILES for [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is CC(NC(=O)COC(=O)c1ccc(SCc2cscn2)cc1)c1ccc(Br)cc1.
What is the InChIKey of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The InChIKey is KVKAWRYHYFWANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O3S2/c1-14(15-2-6-17(22)7-3-15)24-20(25)10-27-21(26)16-4-8-19(9-5-16)29-12-18-11-28-13-23-18/h2-9,11,13-14H,10,12H2,1H3,(H,24,25).
What are the key properties of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate has a molecular weight of 491.43 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is sourced from PubChem (CID 43046911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).