5-amino-2-(2-ethoxy-3-nitrophenyl)-1,3-thiazole-4-carboxylic acid

C12H11N3O5S — CID 103199939

IUPAC5-amino-2-(2-ethoxy-3-nitrophenyl)-1,3-thiazole-4-carboxylic acid
SMILESCCOc1c(-c2nc(C(=O)O)c(N)s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O5S/c1-2-20-9-6(4-3-5-7(9)15(18)19)11-14-8(12(16)17)10(13)21-11/h3-5H,2,13H2,1H3,(H,16,17)
InChIKeyWFYQODXKCHZFTC-UHFFFAOYSA-N
MW309.30 g/mol
LogP2.40
Rot. Bonds5

About 5-amino-2-(2-ethoxy-3-nitrophenyl)-1,3-thiazole-4-carboxylic acid

5-amino-2-(2-ethoxy-3-nitrophenyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 103199939) has the molecular formula C12H11N3O5S and a molecular weight of 309.30 g/mol. Its IUPAC name is 5-amino-2-(2-ethoxy-3-nitrophenyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-2-(2-ethoxy-3-nitrophenyl)-1,3-thiazole-4-carboxylic acid
PubChem CID103199939
Molecular FormulaC12H11N3O5S
Molecular Weight309.30 g/mol
Exact Mass309.04
IUPAC Name5-amino-2-(2-ethoxy-3-nitrophenyl)-1,3-thiazole-4-carboxylic acid
SMILESCCOc1c(-c2nc(C(=O)O)c(N)s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O5S/c1-2-20-9-6(4-3-5-7(9)15(18)19)11-14-8(12(16)17)10(13)21-11/h3-5H,2,13H2,1H3,(H,16,17)
InChIKeyWFYQODXKCHZFTC-UHFFFAOYSA-N
XLogP2.40
TPSA128.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-amino-2-(2-ethoxy-3-nitrophenyl)-1,3-thiazole-4-carboxylic acid 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 5-methyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 116526243
1-(2-ethoxy-3-nitrophenyl)propan-2-one
CID 118824526
carboxy-[(2-ethoxy-3-nitrophenyl)methyl]carbamic acid
CID 18331393
3-(chloromethyl)-5-(2-ethoxy-3-nitrophenyl)-1,2,4-oxadiazole
CID 113386599
5-amino-2-pyridin-2-yl-1,3-thiazole-4-carboxylic acid
CID 83707486
5-amino-2-(4-butoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 103199894
6-ethoxy-5-nitropyridine-2-carboxylic acid
CID 114403118
4-(3-amino-2-methoxyphenyl)thiophene-2-carboxylic acid;4-(2-methoxy-3-nitrophenyl)thiophene-2-carboxylic acid
CID 158634865
1-(2-amino-3-ethoxy-4-nitrophenyl)ethanone
CID 171026431
2-(2-ethoxy-3-methoxyphenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20991959
methyl 5-acetyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 106696548
ethyl 5-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate
CID 66942453

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-ethoxy-3-nitrophenyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-amino-2-(2-ethoxy-3-nitrophenyl)-1,3-thiazole-4-carboxylic acid (CID 103199939) is 5-amino-2-(2-ethoxy-3-nitrophenyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-amino-2-(2-ethoxy-3-nitrophenyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-amino-2-(2-ethoxy-3-nitrophenyl)-1,3-thiazole-4-carboxylic acid is CCOc1c(-c2nc(C(=O)O)c(N)s2)cccc1[N+](=O)[O-].
What is the InChIKey of 5-amino-2-(2-ethoxy-3-nitrophenyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is WFYQODXKCHZFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5S/c1-2-20-9-6(4-3-5-7(9)15(18)19)11-14-8(12(16)17)10(13)21-11/h3-5H,2,13H2,1H3,(H,16,17).
What are the key properties of 5-amino-2-(2-ethoxy-3-nitrophenyl)-1,3-thiazole-4-carboxylic acid?
5-amino-2-(2-ethoxy-3-nitrophenyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 309.30 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2-ethoxy-3-nitrophenyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 103199939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).