ethyl 2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoacetate

C7H7N3O5S — CID 2836428

IUPACethyl 2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C7H7N3O5S/c1-2-15-6(12)5(11)9-7-8-3-4(16-7)10(13)14/h3H,2H2,1H3,(H,8,9,11)
InChIKeyQSWNJRYMPUDHGF-UHFFFAOYSA-N
MW245.22 g/mol
LogP0.55
Rot. Bonds3

About ethyl 2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoacetate

ethyl 2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoacetate (PubChem CID 2836428) has the molecular formula C7H7N3O5S and a molecular weight of 245.22 g/mol. Its IUPAC name is ethyl 2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoacetate
PubChem CID2836428
Molecular FormulaC7H7N3O5S
Molecular Weight245.22 g/mol
Exact Mass245.01
IUPAC Nameethyl 2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C7H7N3O5S/c1-2-15-6(12)5(11)9-7-8-3-4(16-7)10(13)14/h3H,2H2,1H3,(H,8,9,11)
InChIKeyQSWNJRYMPUDHGF-UHFFFAOYSA-N
XLogP0.55
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Nithiamide
CID 8798
2-morpholin-4-yl-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 5078639
(5-Nitro-thiazol-2-yl)-carbamic acid methyl ester
CID 76332308
2-methoxy-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 321577
Ethyl 2-(3-(5-nitro-2-thiazolyl)ureido)acetate
CID 4216495
N-(5-Nitro-2-thiazolyl)-N'-carboxymethylurea
CID 126107
ethyl N-[2-[(5-nitro-1,3-thiazol-2-yl)amino]acetyl]carbamate
CID 321524
2-ethoxy-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 3155137
methyl N-[2-[(5-nitro-1,3-thiazol-2-yl)amino]acetyl]carbamate
CID 321528
2-[(5-Nitro-1,3-thiazol-2-yl)amino]acetic acid
CID 83380912
(5-Nitro-thiazol-2-yl)-carbamic acid ethyl ester
CID 102219869
N'-(5-nitro-1,3-thiazol-2-yl)oxamide
CID 154090564

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoacetate (CID 2836428) is ethyl 2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoacetate is CCOC(=O)C(=O)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of ethyl 2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoacetate?
The InChIKey is QSWNJRYMPUDHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O5S/c1-2-15-6(12)5(11)9-7-8-3-4(16-7)10(13)14/h3H,2H2,1H3,(H,8,9,11).
What are the key properties of ethyl 2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoacetate?
ethyl 2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoacetate has a molecular weight of 245.22 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoacetate is sourced from PubChem (CID 2836428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).