ethyl 2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate

C12H10N2O4S — CID 3742475

IUPACethyl 2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H10N2O4S/c1-2-18-12(15)10-7-19-11(13-10)8-3-5-9(6-4-8)14(16)17/h3-7H,2H2,1H3
InChIKeyXQBNPFPSRBLFHV-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.89
Rot. Bonds4

About ethyl 2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate

ethyl 2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 3742475) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is ethyl 2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate
PubChem CID3742475
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Nameethyl 2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H10N2O4S/c1-2-18-12(15)10-7-19-11(13-10)8-3-5-9(6-4-8)14(16)17/h3-7H,2H2,1H3
InChIKeyXQBNPFPSRBLFHV-UHFFFAOYSA-N
XLogP2.89
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.89
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

Anithiactin A
CID 71081197
2-(4-nitrophenyl)-1,3-thiazole-4-carboxylic Acid
CID 1473825
Ethyl 2-(2,4-difluorophenyl)thiazole-4-carboxylate
CID 2737174
Ethyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 2763627
US10626095, Example 989
CID 122476431
Ethyl 2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 2744219
Ethyl 2-(2-fluorophenyl)thiazole-4-carboxylate
CID 2995947
Ethyl 2-phenylthiazole-4-carboxylate
CID 10036966
2-(3-Nitrophenyl)-1,3-thiazole-4-carboxylic acid
CID 15274233
Ethyl 2-(4-ethylphenyl)thiazole-4-carboxylate
CID 53407520
Methyl 2-(2-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 70700711
Methyl 2-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethylsulfanyl]acetate
CID 2742379

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate (CID 3742475) is ethyl 2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of ethyl 2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is XQBNPFPSRBLFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S/c1-2-18-12(15)10-7-19-11(13-10)8-3-5-9(6-4-8)14(16)17/h3-7H,2H2,1H3.
What are the key properties of ethyl 2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate?
ethyl 2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 278.29 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 3742475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).