ethyl 2-(6-methoxy-3-nitro-2-pyridinyl)-1,3-thiazole-4-carboxylate

C12H11N3O5S — CID 169498594

IUPACethyl 2-(6-methoxy-3-nitro-2-pyridinyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2nc(OC)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C12H11N3O5S/c1-3-20-12(16)7-6-21-11(13-7)10-8(15(17)18)4-5-9(14-10)19-2/h4-6H,3H2,1-2H3
InChIKeyXFZSHRSVKAZJKH-UHFFFAOYSA-N
MW309.30 g/mol
LogP2.30
Rot. Bonds5

About ethyl 2-(6-methoxy-3-nitro-2-pyridinyl)-1,3-thiazole-4-carboxylate

ethyl 2-(6-methoxy-3-nitro-2-pyridinyl)-1,3-thiazole-4-carboxylate (PubChem CID 169498594) has the molecular formula C12H11N3O5S and a molecular weight of 309.30 g/mol. Its IUPAC name is ethyl 2-(6-methoxy-3-nitro-2-pyridinyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(6-methoxy-3-nitro-2-pyridinyl)-1,3-thiazole-4-carboxylate
PubChem CID169498594
Molecular FormulaC12H11N3O5S
Molecular Weight309.30 g/mol
Exact Mass309.04
IUPAC Nameethyl 2-(6-methoxy-3-nitro-2-pyridinyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2nc(OC)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C12H11N3O5S/c1-3-20-12(16)7-6-21-11(13-7)10-8(15(17)18)4-5-9(14-10)19-2/h4-6H,3H2,1-2H3
InChIKeyXFZSHRSVKAZJKH-UHFFFAOYSA-N
XLogP2.30
TPSA104.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 52.30
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'}

Analyze ethyl 2-(6-methoxy-3-nitro-2-pyridinyl)-1,3-thiazole-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-(3-methyl-4-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 53407355
ethyl 3-methyl-4-nitrothiophene-2-carboxylate
CID 126513012
ethyl 2-(4-chloro-2-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 106819010
ethyl 2-(6-amino-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxylate
CID 132544425
ethyl 2-(6-methyl-3-pyridinyl)-1,3-thiazole-4-carboxylate
CID 104822748
ethyl 2-[2-(hydroxymethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 58924938
ethyl 2-(4,6-dichloro-2-pyridinyl)-1,3-thiazole-4-carboxylate
CID 169498589
ethyl 2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carboxylate
CID 78974871
ethyl 2-[2-[(2-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylate
CID 162787788
ethyl 2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxylate
CID 59345227
ethyl 2-(5-bromofuran-2-yl)-1,3-thiazole-4-carboxylate
CID 115280369
(4-methoxy-2-nitrophenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 55388533

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-methoxy-3-nitro-2-pyridinyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(6-methoxy-3-nitro-2-pyridinyl)-1,3-thiazole-4-carboxylate (CID 169498594) is ethyl 2-(6-methoxy-3-nitro-2-pyridinyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(6-methoxy-3-nitro-2-pyridinyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(6-methoxy-3-nitro-2-pyridinyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2nc(OC)ccc2[N+](=O)[O-])n1.
What is the InChIKey of ethyl 2-(6-methoxy-3-nitro-2-pyridinyl)-1,3-thiazole-4-carboxylate?
The InChIKey is XFZSHRSVKAZJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5S/c1-3-20-12(16)7-6-21-11(13-7)10-8(15(17)18)4-5-9(14-10)19-2/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-(6-methoxy-3-nitro-2-pyridinyl)-1,3-thiazole-4-carboxylate?
ethyl 2-(6-methoxy-3-nitro-2-pyridinyl)-1,3-thiazole-4-carboxylate has a molecular weight of 309.30 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-methoxy-3-nitro-2-pyridinyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 169498594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).