ethyl 5-nitro-1,2-thiazole-3-carboxylate

C6H6N2O4S — CID 118705201

IUPACethyl 5-nitro-1,2-thiazole-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])sn1
InChIInChI=1S/C6H6N2O4S/c1-2-12-6(9)4-3-5(8(10)11)13-7-4/h3H,2H2,1H3
InChIKeyFVGODAWLVWUWCZ-UHFFFAOYSA-N
MW202.19 g/mol
LogP1.23
Rot. Bonds3

About ethyl 5-nitro-1,2-thiazole-3-carboxylate

ethyl 5-nitro-1,2-thiazole-3-carboxylate (PubChem CID 118705201) has the molecular formula C6H6N2O4S and a molecular weight of 202.19 g/mol. Its IUPAC name is ethyl 5-nitro-1,2-thiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-nitro-1,2-thiazole-3-carboxylate
PubChem CID118705201
Molecular FormulaC6H6N2O4S
Molecular Weight202.19 g/mol
Exact Mass202.00
IUPAC Nameethyl 5-nitro-1,2-thiazole-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])sn1
InChIInChI=1S/C6H6N2O4S/c1-2-12-6(9)4-3-5(8(10)11)13-7-4/h3H,2H2,1H3
InChIKeyFVGODAWLVWUWCZ-UHFFFAOYSA-N
XLogP1.23
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.19
LogP ≤ 51.23
H-Bond Donors ≤ 50
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'}

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Related Compounds

5-Nitro-1,2-thiazole-3-carboxylic acid
CID 22019223
Methyl 5-aminoisothiazole-3-carboxylate
CID 53302115
Propyl 5-nitro-1,2-thiazole-3-carboxylate
CID 12253940
Octyl 5-nitro-1,2-thiazole-3-carboxylate
CID 12253941
Ethyl 5-isocyanato-1,2-thiazole-3-carboxylate
CID 23062278
Methyl 5-isocyanato-1,2-thiazole-3-carboxylate
CID 23062291
Methyl 5-nitroisothiazole-3-carboxylate
CID 59503716
Methyl 5-nitro-1,2-thiazole-3-carboxylate;5-nitro-1,2-thiazole-3-carboxylic acid
CID 157608188
Methyl 5-amino-1,2-thiazole-3-carboxylate;methyl 5-nitro-1,2-thiazole-3-carboxylate
CID 157647779
Ethyl 5-aminoisothiazole-3-carboxylate
CID 117215197
Propan-2-yl 5-amino-1,2-thiazole-3-carboxylate
CID 117215200
Methyl 5-amino-1,2-thiazole-3-carboxylate hydrochloride
CID 165725630

Frequently Asked Questions

What is the IUPAC name of ethyl 5-nitro-1,2-thiazole-3-carboxylate?
The IUPAC name of ethyl 5-nitro-1,2-thiazole-3-carboxylate (CID 118705201) is ethyl 5-nitro-1,2-thiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-nitro-1,2-thiazole-3-carboxylate?
The canonical SMILES for ethyl 5-nitro-1,2-thiazole-3-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])sn1.
What is the InChIKey of ethyl 5-nitro-1,2-thiazole-3-carboxylate?
The InChIKey is FVGODAWLVWUWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O4S/c1-2-12-6(9)4-3-5(8(10)11)13-7-4/h3H,2H2,1H3.
What are the key properties of ethyl 5-nitro-1,2-thiazole-3-carboxylate?
ethyl 5-nitro-1,2-thiazole-3-carboxylate has a molecular weight of 202.19 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-nitro-1,2-thiazole-3-carboxylate is sourced from PubChem (CID 118705201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).