ethyl 2-cyano-2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)acetate

C10H8N4O4S — CID 104571347

IUPACethyl 2-cyano-2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)acetate
SMILESCCOC(=O)C(C#N)c1nc2sccn2c1[N+](=O)[O-]
InChIInChI=1S/C10H8N4O4S/c1-2-18-9(15)6(5-11)7-8(14(16)17)13-3-4-19-10(13)12-7/h3-4,6H,2H2,1H3
InChIKeyRMANSRFRWDFIJW-UHFFFAOYSA-N
MW280.27 g/mol
LogP1.47
Rot. Bonds4

About ethyl 2-cyano-2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)acetate

ethyl 2-cyano-2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)acetate (PubChem CID 104571347) has the molecular formula C10H8N4O4S and a molecular weight of 280.27 g/mol. Its IUPAC name is ethyl 2-cyano-2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)acetate
PubChem CID104571347
Molecular FormulaC10H8N4O4S
Molecular Weight280.27 g/mol
Exact Mass280.03
IUPAC Nameethyl 2-cyano-2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)acetate
SMILESCCOC(=O)C(C#N)c1nc2sccn2c1[N+](=O)[O-]
InChIInChI=1S/C10H8N4O4S/c1-2-18-9(15)6(5-11)7-8(14(16)17)13-3-4-19-10(13)12-7/h3-4,6H,2H2,1H3
InChIKeyRMANSRFRWDFIJW-UHFFFAOYSA-N
XLogP1.47
TPSA110.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)butan-2-amine
CID 63198309
2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)propanoic acid
CID 104571144
4-methyl-3-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)-N-propylpentan-2-amine
CID 63197477
2-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)oxybutan-2-amine
CID 64574504
ethyl 1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylate
CID 51245763
5-nitro-N-[(2S)-pentan-2-yl]imidazo[2,1-b][1,3]thiazol-6-amine
CID 30065324
2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylbutanoic acid
CID 105354795
ethyl 2-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyanoacetate
CID 104571369
diethyl 2-(3-nitroimidazo[1,2-a]pyridin-2-yl)propanedioate
CID 71388940
N,N-dimethyl-2-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]acetamide
CID 43388438
N,N-diethyl-3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]propanamide
CID 60926523
ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
CID 6933994

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)acetate?
The IUPAC name of ethyl 2-cyano-2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)acetate (CID 104571347) is ethyl 2-cyano-2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)acetate?
The canonical SMILES for ethyl 2-cyano-2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)acetate is CCOC(=O)C(C#N)c1nc2sccn2c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-cyano-2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)acetate?
The InChIKey is RMANSRFRWDFIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O4S/c1-2-18-9(15)6(5-11)7-8(14(16)17)13-3-4-19-10(13)12-7/h3-4,6H,2H2,1H3.
What are the key properties of ethyl 2-cyano-2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)acetate?
ethyl 2-cyano-2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)acetate has a molecular weight of 280.27 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)acetate is sourced from PubChem (CID 104571347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).