ethyl 2-[[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]acetate

C9H12BrN3O3S — CID 87899890

IUPACethyl 2-[[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]acetate
SMILESCCOC(=O)CNCC(=O)Nc1ncc(Br)s1
InChIInChI=1S/C9H12BrN3O3S/c1-2-16-8(15)5-11-4-7(14)13-9-12-3-6(10)17-9/h3,11H,2,4-5H2,1H3,(H,12,13,14)
InChIKeyVPQPXIJEYBZCFG-UHFFFAOYSA-N
MW322.18 g/mol
LogP1.00
Rot. Bonds6

About ethyl 2-[[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]acetate

ethyl 2-[[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]acetate (PubChem CID 87899890) has the molecular formula C9H12BrN3O3S and a molecular weight of 322.18 g/mol. Its IUPAC name is ethyl 2-[[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]acetate
PubChem CID87899890
Molecular FormulaC9H12BrN3O3S
Molecular Weight322.18 g/mol
Exact Mass320.98
IUPAC Nameethyl 2-[[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]acetate
SMILESCCOC(=O)CNCC(=O)Nc1ncc(Br)s1
InChIInChI=1S/C9H12BrN3O3S/c1-2-16-8(15)5-11-4-7(14)13-9-12-3-6(10)17-9/h3,11H,2,4-5H2,1H3,(H,12,13,14)
InChIKeyVPQPXIJEYBZCFG-UHFFFAOYSA-N
XLogP1.00
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]acetate (CID 87899890) is ethyl 2-[[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]acetate is CCOC(=O)CNCC(=O)Nc1ncc(Br)s1.
What is the InChIKey of ethyl 2-[[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]acetate?
The InChIKey is VPQPXIJEYBZCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O3S/c1-2-16-8(15)5-11-4-7(14)13-9-12-3-6(10)17-9/h3,11H,2,4-5H2,1H3,(H,12,13,14).
What are the key properties of ethyl 2-[[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]acetate?
ethyl 2-[[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]acetate has a molecular weight of 322.18 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 87899890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).