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

C5H4N2O4S — CID 59503716

IUPACmethyl 5-nitro-1,2-thiazole-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])sn1
InChIInChI=1S/C5H4N2O4S/c1-11-5(8)3-2-4(7(9)10)12-6-3/h2H,1H3
InChIKeyLMTYPWFGSWSHFB-UHFFFAOYSA-N
MW188.16 g/mol
LogP0.84
Rot. Bonds2

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

methyl 5-nitro-1,2-thiazole-3-carboxylate (PubChem CID 59503716) has the molecular formula C5H4N2O4S and a molecular weight of 188.16 g/mol. Its IUPAC name is methyl 5-nitro-1,2-thiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-nitro-1,2-thiazole-3-carboxylate
PubChem CID59503716
Molecular FormulaC5H4N2O4S
Molecular Weight188.16 g/mol
Exact Mass187.99
IUPAC Namemethyl 5-nitro-1,2-thiazole-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])sn1
InChIInChI=1S/C5H4N2O4S/c1-11-5(8)3-2-4(7(9)10)12-6-3/h2H,1H3
InChIKeyLMTYPWFGSWSHFB-UHFFFAOYSA-N
XLogP0.84
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.16
LogP ≤ 50.84
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-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
Ethyl 5-nitroisothiazole-3-carboxylate
CID 118705201
Methyl 5-amino-1,2-thiazole-3-carboxylate hydrochloride
CID 165725630

Frequently Asked Questions

What is the IUPAC name of methyl 5-nitro-1,2-thiazole-3-carboxylate?
The IUPAC name of methyl 5-nitro-1,2-thiazole-3-carboxylate (CID 59503716) is methyl 5-nitro-1,2-thiazole-3-carboxylate.
What is the SMILES notation for methyl 5-nitro-1,2-thiazole-3-carboxylate?
The canonical SMILES for methyl 5-nitro-1,2-thiazole-3-carboxylate is COC(=O)c1cc([N+](=O)[O-])sn1.
What is the InChIKey of methyl 5-nitro-1,2-thiazole-3-carboxylate?
The InChIKey is LMTYPWFGSWSHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O4S/c1-11-5(8)3-2-4(7(9)10)12-6-3/h2H,1H3.
What are the key properties of methyl 5-nitro-1,2-thiazole-3-carboxylate?
methyl 5-nitro-1,2-thiazole-3-carboxylate has a molecular weight of 188.16 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-nitro-1,2-thiazole-3-carboxylate is sourced from PubChem (CID 59503716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).