2-(5-nitro-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxylic acid

C12H5N3O6S — CID 2866912

IUPAC2-(5-nitro-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1ncc([N+](=O)[O-])s1)C2=O
InChIInChI=1S/C12H5N3O6S/c16-9-6-2-1-5(11(18)19)3-7(6)10(17)14(9)12-13-4-8(22-12)15(20)21/h1-4H,(H,18,19)
InChIKeyLZNJPFFFDSEXLN-UHFFFAOYSA-N
MW319.25 g/mol
LogP1.55
Rot. Bonds3

About 2-(5-nitro-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxylic acid

2-(5-nitro-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 2866912) has the molecular formula C12H5N3O6S and a molecular weight of 319.25 g/mol. Its IUPAC name is 2-(5-nitro-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(5-nitro-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID2866912
Molecular FormulaC12H5N3O6S
Molecular Weight319.25 g/mol
Exact Mass318.99
IUPAC Name2-(5-nitro-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1ncc([N+](=O)[O-])s1)C2=O
InChIInChI=1S/C12H5N3O6S/c16-9-6-2-1-5(11(18)19)3-7(6)10(17)14(9)12-13-4-8(22-12)15(20)21/h1-4H,(H,18,19)
InChIKeyLZNJPFFFDSEXLN-UHFFFAOYSA-N
XLogP1.55
TPSA130.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 51.55
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-(5-nitro-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxylic acid (CID 2866912) is 2-(5-nitro-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(5-nitro-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-(5-nitro-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(c1ncc([N+](=O)[O-])s1)C2=O.
What is the InChIKey of 2-(5-nitro-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is LZNJPFFFDSEXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5N3O6S/c16-9-6-2-1-5(11(18)19)3-7(6)10(17)14(9)12-13-4-8(22-12)15(20)21/h1-4H,(H,18,19).
What are the key properties of 2-(5-nitro-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxylic acid?
2-(5-nitro-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 319.25 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 2866912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).