2-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]acetic acid

C13H12N2O5S — CID 4036294

IUPAC2-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]acetic acid
SMILESCCOc1ccc(-c2csc(CC(=O)O)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O5S/c1-2-20-11-4-3-8(5-10(11)15(18)19)9-7-21-12(14-9)6-13(16)17/h3-5,7H,2,6H2,1H3,(H,16,17)
InChIKeyFHZFLYCGXNHRNA-UHFFFAOYSA-N
MW308.32 g/mol
LogP2.74
Rot. Bonds6

About 2-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]acetic acid

2-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]acetic acid (PubChem CID 4036294) has the molecular formula C13H12N2O5S and a molecular weight of 308.32 g/mol. Its IUPAC name is 2-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]acetic acid
PubChem CID4036294
Molecular FormulaC13H12N2O5S
Molecular Weight308.32 g/mol
Exact Mass308.05
IUPAC Name2-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]acetic acid
SMILESCCOc1ccc(-c2csc(CC(=O)O)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O5S/c1-2-20-11-4-3-8(5-10(11)15(18)19)9-7-21-12(14-9)6-13(16)17/h3-5,7H,2,6H2,1H3,(H,16,17)
InChIKeyFHZFLYCGXNHRNA-UHFFFAOYSA-N
XLogP2.74
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 52.74
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'}

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Related Compounds

4-(4-ethoxy-3-nitrophenyl)-2-[(4-methoxyphenyl)methyl]-1,3-thiazole
CID 84567435
1-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine
CID 4558716
2-[6-(4-ethoxy-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
CID 3652230
2-[4-(4-ethylsulfonylphenyl)-1,3-thiazol-2-yl]acetic acid
CID 4269847
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-ethoxy-3-nitrobenzamide
CID 1280364
ethyl 2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetate
CID 16960560
(Z)-3-(4-ethoxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110533967
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 39752417
N-benzyl-2-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 9233028
2-[4-(3-fluoro-4-methylphenyl)-1,3-thiazol-2-yl]acetic acid
CID 79020489
2-ethoxy-5-(2-methyl-1,3-thiazol-4-yl)benzoic acid
CID 97035954
2-[5-(4-ethoxy-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 82360125

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]acetic acid?
The IUPAC name of 2-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]acetic acid (CID 4036294) is 2-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]acetic acid?
The canonical SMILES for 2-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]acetic acid is CCOc1ccc(-c2csc(CC(=O)O)n2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]acetic acid?
The InChIKey is FHZFLYCGXNHRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c1-2-20-11-4-3-8(5-10(11)15(18)19)9-7-21-12(14-9)6-13(16)17/h3-5,7H,2,6H2,1H3,(H,16,17).
What are the key properties of 2-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]acetic acid?
2-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]acetic acid has a molecular weight of 308.32 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]acetic acid is sourced from PubChem (CID 4036294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).