2-nitro-1,3-thiazole-5-carbaldehyde

C4H2N2O3S — CID 3008047

IUPAC2-nitro-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc([N+](=O)[O-])s1
InChIInChI=1S/C4H2N2O3S/c7-2-3-1-5-4(10-3)6(8)9/h1-2H
InChIKeyXWEXAHYMHQLBHM-UHFFFAOYSA-N
MW158.14 g/mol
LogP0.86
Rot. Bonds2

About 2-nitro-1,3-thiazole-5-carbaldehyde

2-nitro-1,3-thiazole-5-carbaldehyde (PubChem CID 3008047) has the molecular formula C4H2N2O3S and a molecular weight of 158.14 g/mol. Its IUPAC name is 2-nitro-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-nitro-1,3-thiazole-5-carbaldehyde
PubChem CID3008047
Molecular FormulaC4H2N2O3S
Molecular Weight158.14 g/mol
Exact Mass157.98
IUPAC Name2-nitro-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc([N+](=O)[O-])s1
InChIInChI=1S/C4H2N2O3S/c7-2-3-1-5-4(10-3)6(8)9/h1-2H
InChIKeyXWEXAHYMHQLBHM-UHFFFAOYSA-N
XLogP0.86
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.14
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(Dimethylamino)-1,3-thiazole-5-carbaldehyde
CID 12846795
2-Amino-1,3-thiazole-5-carbaldehyde
CID 2737798
2-(Diethylamino)-1,3-thiazole-5-carbaldehyde
CID 2785412
2-(Methylamino)-1,3-thiazole-5-carbaldehyde
CID 22081018
2-Nitrothiazole-5-carboxylic acid
CID 331110
2-Nitro-1,3-thiazole-5-carbonyl chloride
CID 12242833
2-Aminothiazole-5-carbaldehyde hydrobromide
CID 20544503
N-(5-formyl-1,3-thiazol-2-yl)-methylboronamidic acid
CID 22081026
2-Aminothiazole-5-carbaldehyde hydrochloride
CID 46738140
2-Diazenyl-1,3-thiazole-5-carbaldehyde
CID 54254425
N-(5-formyl-1,3-thiazol-2-yl)carbamoyl iodide
CID 88578656
(2-Nitro-1,3-thiazol-5-yl)methyl hypoiodite
CID 118550512

Frequently Asked Questions

What is the IUPAC name of 2-nitro-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-nitro-1,3-thiazole-5-carbaldehyde (CID 3008047) is 2-nitro-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-nitro-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-nitro-1,3-thiazole-5-carbaldehyde is O=Cc1cnc([N+](=O)[O-])s1.
What is the InChIKey of 2-nitro-1,3-thiazole-5-carbaldehyde?
The InChIKey is XWEXAHYMHQLBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2N2O3S/c7-2-3-1-5-4(10-3)6(8)9/h1-2H.
What are the key properties of 2-nitro-1,3-thiazole-5-carbaldehyde?
2-nitro-1,3-thiazole-5-carbaldehyde has a molecular weight of 158.14 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 3008047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).