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

C14H14N2O5S — CID 155547972

IUPAC2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)COc1ccc(-c2nc(C(=O)O)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O5S/c1-8(2)6-21-12-4-3-9(5-11(12)16(19)20)13-15-10(7-22-13)14(17)18/h3-5,7-8H,6H2,1-2H3,(H,17,18)
InChIKeyPQGRDWCQMATHHP-UHFFFAOYSA-N
MW322.34 g/mol
LogP3.45
Rot. Bonds6

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

2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 155547972) has the molecular formula C14H14N2O5S and a molecular weight of 322.34 g/mol. Its IUPAC name is 2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID155547972
Molecular FormulaC14H14N2O5S
Molecular Weight322.34 g/mol
Exact Mass322.06
IUPAC Name2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)COc1ccc(-c2nc(C(=O)O)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O5S/c1-8(2)6-21-12-4-3-9(5-11(12)16(19)20)13-15-10(7-22-13)14(17)18/h3-5,7-8H,6H2,1-2H3,(H,17,18)
InChIKeyPQGRDWCQMATHHP-UHFFFAOYSA-N
XLogP3.45
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 53.45
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-4-carboxylic acid (CID 155547972) is 2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-4-carboxylic acid is CC(C)COc1ccc(-c2nc(C(=O)O)cs2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is PQGRDWCQMATHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5S/c1-8(2)6-21-12-4-3-9(5-11(12)16(19)20)13-15-10(7-22-13)14(17)18/h3-5,7-8H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-4-carboxylic acid?
2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 322.34 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155547972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).