ethyl 2-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate

C18H16BrN3O3S2 — CID 16602656

IUPACethyl 2-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)Cc2csc(-c3cccc(Br)c3)n2)n1
InChIInChI=1S/C18H16BrN3O3S2/c1-2-25-16(24)8-14-10-27-18(21-14)22-15(23)7-13-9-26-17(20-13)11-4-3-5-12(19)6-11/h3-6,9-10H,2,7-8H2,1H3,(H,21,22,23)
InChIKeyDWUXJTHMECROCC-UHFFFAOYSA-N
MW466.38 g/mol
LogP4.32
Rot. Bonds7

About ethyl 2-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 16602656) has the molecular formula C18H16BrN3O3S2 and a molecular weight of 466.38 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID16602656
Molecular FormulaC18H16BrN3O3S2
Molecular Weight466.38 g/mol
Exact Mass464.98
IUPAC Nameethyl 2-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)Cc2csc(-c3cccc(Br)c3)n2)n1
InChIInChI=1S/C18H16BrN3O3S2/c1-2-25-16(24)8-14-10-27-18(21-14)22-15(23)7-13-9-26-17(20-13)11-4-3-5-12(19)6-11/h3-6,9-10H,2,7-8H2,1H3,(H,21,22,23)
InChIKeyDWUXJTHMECROCC-UHFFFAOYSA-N
XLogP4.32
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-(2-methylphenyl)acetamide
CID 30267673
N-[3-(aminomethyl)pentan-3-yl]-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119571480
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 78775296
N-(2-amino-2-methylpropyl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119629857
2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanamide
CID 78795361
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-(2,4-dimethylphenyl)acetamide
CID 43029721
ethyl 2-[2-[3-(aminomethyl)phenyl]-1,3-thiazol-4-yl]acetate
CID 107380235
ethyl 2-[2-(3-aminopropanoylamino)-1,3-thiazol-4-yl]acetate
CID 110460282
4-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 55528121
N-[3-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]phenyl]-2,2-dimethylpropanamide
CID 55537490
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-pyridin-4-ylacetamide
CID 27700220
ethyl 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate
CID 12953395

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 16602656) is ethyl 2-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)Cc2csc(-c3cccc(Br)c3)n2)n1.
What is the InChIKey of ethyl 2-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is DWUXJTHMECROCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O3S2/c1-2-25-16(24)8-14-10-27-18(21-14)22-15(23)7-13-9-26-17(20-13)11-4-3-5-12(19)6-11/h3-6,9-10H,2,7-8H2,1H3,(H,21,22,23).
What are the key properties of ethyl 2-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 466.38 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 16602656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).