ethyl N-(5-nitro-1,3-thiazol-2-yl)carbamate

C6H7N3O4S — CID 102219869

IUPACethyl N-(5-nitro-1,3-thiazol-2-yl)carbamate
SMILESCCOC(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C6H7N3O4S/c1-2-13-6(10)8-5-7-3-4(14-5)9(11)12/h3H,2H2,1H3,(H,7,8,10)
InChIKeyCJYKKHUZZFBOJA-UHFFFAOYSA-N
MW217.21 g/mol
LogP1.62
Rot. Bonds3

About ethyl N-(5-nitro-1,3-thiazol-2-yl)carbamate

ethyl N-(5-nitro-1,3-thiazol-2-yl)carbamate (PubChem CID 102219869) has the molecular formula C6H7N3O4S and a molecular weight of 217.21 g/mol. Its IUPAC name is ethyl N-(5-nitro-1,3-thiazol-2-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(5-nitro-1,3-thiazol-2-yl)carbamate
PubChem CID102219869
Molecular FormulaC6H7N3O4S
Molecular Weight217.21 g/mol
Exact Mass217.02
IUPAC Nameethyl N-(5-nitro-1,3-thiazol-2-yl)carbamate
SMILESCCOC(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C6H7N3O4S/c1-2-13-6(10)8-5-7-3-4(14-5)9(11)12/h3H,2H2,1H3,(H,7,8,10)
InChIKeyCJYKKHUZZFBOJA-UHFFFAOYSA-N
XLogP1.62
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.21
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl N-(5-nitro-1,3-thiazol-2-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl N-(5-nitro-1,3-thiazol-2-yl)carbamate?
The IUPAC name of ethyl N-(5-nitro-1,3-thiazol-2-yl)carbamate (CID 102219869) is ethyl N-(5-nitro-1,3-thiazol-2-yl)carbamate.
What is the SMILES notation for ethyl N-(5-nitro-1,3-thiazol-2-yl)carbamate?
The canonical SMILES for ethyl N-(5-nitro-1,3-thiazol-2-yl)carbamate is CCOC(=O)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of ethyl N-(5-nitro-1,3-thiazol-2-yl)carbamate?
The InChIKey is CJYKKHUZZFBOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O4S/c1-2-13-6(10)8-5-7-3-4(14-5)9(11)12/h3H,2H2,1H3,(H,7,8,10).
What are the key properties of ethyl N-(5-nitro-1,3-thiazol-2-yl)carbamate?
ethyl N-(5-nitro-1,3-thiazol-2-yl)carbamate has a molecular weight of 217.21 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(5-nitro-1,3-thiazol-2-yl)carbamate is sourced from PubChem (CID 102219869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).