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

C11H8N2O4S — CID 1473788

IUPAC4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc([N+](=O)[O-])cc2)sc1C(=O)O
InChIInChI=1S/C11H8N2O4S/c1-6-9(11(14)15)18-10(12-6)7-2-4-8(5-3-7)13(16)17/h2-5H,1H3,(H,14,15)
InChIKeyIAWXKDQKIJAATO-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.72
Rot. Bonds3

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

4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 1473788) has the molecular formula C11H8N2O4S and a molecular weight of 264.26 g/mol. Its IUPAC name is 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylic acid
PubChem CID1473788
Molecular FormulaC11H8N2O4S
Molecular Weight264.26 g/mol
Exact Mass264.02
IUPAC Name4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc([N+](=O)[O-])cc2)sc1C(=O)O
InChIInChI=1S/C11H8N2O4S/c1-6-9(11(14)15)18-10(12-6)7-2-4-8(5-3-7)13(16)17/h2-5H,1H3,(H,14,15)
InChIKeyIAWXKDQKIJAATO-UHFFFAOYSA-N
XLogP2.72
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.72
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 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylic acid (CID 1473788) is 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccc([N+](=O)[O-])cc2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is IAWXKDQKIJAATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O4S/c1-6-9(11(14)15)18-10(12-6)7-2-4-8(5-3-7)13(16)17/h2-5H,1H3,(H,14,15).
What are the key properties of 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylic acid?
4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 264.26 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 1473788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).