[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate

C19H12BrN3O3S — CID 2416725

IUPAC[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)Nc2nc(-c3cccc(Br)c3)cs2)cc1
InChIInChI=1S/C19H12BrN3O3S/c20-15-3-1-2-14(8-15)16-11-27-19(22-16)23-17(24)10-26-18(25)13-6-4-12(9-21)5-7-13/h1-8,11H,10H2,(H,22,23,24)
InChIKeyJTPJWSTXDGXQGX-UHFFFAOYSA-N
MW442.29 g/mol
LogP4.24
Rot. Bonds5

About [2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate

[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate (PubChem CID 2416725) has the molecular formula C19H12BrN3O3S and a molecular weight of 442.29 g/mol. Its IUPAC name is [2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate
PubChem CID2416725
Molecular FormulaC19H12BrN3O3S
Molecular Weight442.29 g/mol
Exact Mass440.98
IUPAC Name[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)Nc2nc(-c3cccc(Br)c3)cs2)cc1
InChIInChI=1S/C19H12BrN3O3S/c20-15-3-1-2-14(8-15)16-11-27-19(22-16)23-17(24)10-26-18(25)13-6-4-12(9-21)5-7-13/h1-8,11H,10H2,(H,22,23,24)
InChIKeyJTPJWSTXDGXQGX-UHFFFAOYSA-N
XLogP4.24
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.29
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate with MolForge

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Related Compounds

[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 23931340
2-(3-bromophenoxy)-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 19196817
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-(methylamino)acetamide
CID 166686948
2-(2-bromophenoxy)-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 19196895
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-(3-ethylphenoxy)acetamide
CID 19197029
[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 4-fluorobenzoate
CID 23988138
2-cyano-N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]acetamide
CID 146190059
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
CID 55334183
[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23959263
2-(4-cyanophenoxy)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 2473057
2-(4-cyanophenoxy)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide
CID 4799321
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-(2,5-dichlorophenoxy)acetamide
CID 19196652

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate (CID 2416725) is [2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate is N#Cc1ccc(C(=O)OCC(=O)Nc2nc(-c3cccc(Br)c3)cs2)cc1.
What is the InChIKey of [2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is JTPJWSTXDGXQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrN3O3S/c20-15-3-1-2-14(8-15)16-11-27-19(22-16)23-17(24)10-26-18(25)13-6-4-12(9-21)5-7-13/h1-8,11H,10H2,(H,22,23,24).
What are the key properties of [2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate?
[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 442.29 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 2416725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).