5-nitro-6-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]pyridine-2-carboxylic acid

C12H12N4O4S — CID 114403855

IUPAC5-nitro-6-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]pyridine-2-carboxylic acid
SMILESCC(C)c1csc(Nc2nc(C(=O)O)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C12H12N4O4S/c1-6(2)8-5-21-12(14-8)15-10-9(16(19)20)4-3-7(13-10)11(17)18/h3-6H,1-2H3,(H,17,18)(H,13,14,15)
InChIKeyNRTHGRDAIYBSGP-UHFFFAOYSA-N
MW308.32 g/mol
LogP3.01
Rot. Bonds5

About 5-nitro-6-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]pyridine-2-carboxylic acid

5-nitro-6-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]pyridine-2-carboxylic acid (PubChem CID 114403855) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is 5-nitro-6-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-nitro-6-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]pyridine-2-carboxylic acid
PubChem CID114403855
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC Name5-nitro-6-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]pyridine-2-carboxylic acid
SMILESCC(C)c1csc(Nc2nc(C(=O)O)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C12H12N4O4S/c1-6(2)8-5-21-12(14-8)15-10-9(16(19)20)4-3-7(13-10)11(17)18/h3-6H,1-2H3,(H,17,18)(H,13,14,15)
InChIKeyNRTHGRDAIYBSGP-UHFFFAOYSA-N
XLogP3.01
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-nitro-6-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]pyridine-2-carboxylic acid?
The IUPAC name of 5-nitro-6-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]pyridine-2-carboxylic acid (CID 114403855) is 5-nitro-6-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-nitro-6-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]pyridine-2-carboxylic acid?
The canonical SMILES for 5-nitro-6-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]pyridine-2-carboxylic acid is CC(C)c1csc(Nc2nc(C(=O)O)ccc2[N+](=O)[O-])n1.
What is the InChIKey of 5-nitro-6-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]pyridine-2-carboxylic acid?
The InChIKey is NRTHGRDAIYBSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c1-6(2)8-5-21-12(14-8)15-10-9(16(19)20)4-3-7(13-10)11(17)18/h3-6H,1-2H3,(H,17,18)(H,13,14,15).
What are the key properties of 5-nitro-6-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]pyridine-2-carboxylic acid?
5-nitro-6-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]pyridine-2-carboxylic acid has a molecular weight of 308.32 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 114403855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).