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

C10H6N2O4S — CID 1473825

IUPAC2-(4-nitrophenyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C10H6N2O4S/c13-10(14)8-5-17-9(11-8)6-1-3-7(4-2-6)12(15)16/h1-5H,(H,13,14)
InChIKeyIBVCOHAMYOJGBA-UHFFFAOYSA-N
MW250.24 g/mol
LogP2.42
Rot. Bonds3

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

2-(4-nitrophenyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 1473825) has the molecular formula C10H6N2O4S and a molecular weight of 250.24 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-nitrophenyl)-1,3-thiazole-4-carboxylic acid
PubChem CID1473825
Molecular FormulaC10H6N2O4S
Molecular Weight250.24 g/mol
Exact Mass250.00
IUPAC Name2-(4-nitrophenyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C10H6N2O4S/c13-10(14)8-5-17-9(11-8)6-1-3-7(4-2-6)12(15)16/h1-5H,(H,13,14)
InChIKeyIBVCOHAMYOJGBA-UHFFFAOYSA-N
XLogP2.42
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(4-nitrophenyl)-1,3-thiazole-4-carboxylic acid (CID 1473825) is 2-(4-nitrophenyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-nitrophenyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(4-nitrophenyl)-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 2-(4-nitrophenyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is IBVCOHAMYOJGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O4S/c13-10(14)8-5-17-9(11-8)6-1-3-7(4-2-6)12(15)16/h1-5H,(H,13,14).
What are the key properties of 2-(4-nitrophenyl)-1,3-thiazole-4-carboxylic acid?
2-(4-nitrophenyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 250.24 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 1473825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).