3-azido-1-(5-nitro-1,3-thiazol-2-yl)propane-1,2-diol

C6H7N5O4S — CID 170825704

IUPAC3-azido-1-(5-nitro-1,3-thiazol-2-yl)propane-1,2-diol
SMILES[N-]=[N+]=NCC(O)C(O)c1ncc([N+](=O)[O-])s1
InChIInChI=1S/C6H7N5O4S/c7-10-9-1-3(12)5(13)6-8-2-4(16-6)11(14)15/h2-3,5,12-13H,1H2
InChIKeyPHEADXWKVXPCTG-UHFFFAOYSA-N
MW245.22 g/mol
LogP0.76
Rot. Bonds5

About 3-azido-1-(5-nitro-1,3-thiazol-2-yl)propane-1,2-diol

3-azido-1-(5-nitro-1,3-thiazol-2-yl)propane-1,2-diol (PubChem CID 170825704) has the molecular formula C6H7N5O4S and a molecular weight of 245.22 g/mol. Its IUPAC name is 3-azido-1-(5-nitro-1,3-thiazol-2-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-azido-1-(5-nitro-1,3-thiazol-2-yl)propane-1,2-diol
PubChem CID170825704
Molecular FormulaC6H7N5O4S
Molecular Weight245.22 g/mol
Exact Mass245.02
IUPAC Name3-azido-1-(5-nitro-1,3-thiazol-2-yl)propane-1,2-diol
SMILES[N-]=[N+]=NCC(O)C(O)c1ncc([N+](=O)[O-])s1
InChIInChI=1S/C6H7N5O4S/c7-10-9-1-3(12)5(13)6-8-2-4(16-6)11(14)15/h2-3,5,12-13H,1H2
InChIKeyPHEADXWKVXPCTG-UHFFFAOYSA-N
XLogP0.76
TPSA145.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-azido-1-(5-nitro-1,3-thiazol-2-yl)propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-azido-1-(2-chloro-5-nitro-3-pyridinyl)propane-1,2-diol
CID 170826393
5-(3-azido-1,2-dihydroxypropyl)-3-nitropyridine-2-carbonitrile
CID 170826744
2-(5-nitro-1,3-thiazol-2-yl)butanoic acid
CID 102771983
3-azido-1-(2-methyl-6-nitrophenyl)propane-1,2-diol
CID 170826497
methyl 2-(4-azido-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylate
CID 171879551
4-azido-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]butane-1,2-diol
CID 171878964
3-azido-1-(2-fluoropyrimidin-5-yl)propane-1,2-diol
CID 170825462
3-azido-1-(5-hydroxypyrimidin-2-yl)propane-1,2-diol
CID 170825484
3-azido-1-(3-fluoro-5-nitrophenyl)propane-1,2-diol
CID 170826462
4-azido-1-(5-nitro-1H-imidazol-2-yl)butane-1,2-diol
CID 171879277
4-azido-1-(6-nitro-3-pyridinyl)butane-1,2-diol
CID 171879453
5-(3-azido-1,2-dihydroxypropyl)pyridine-2-carboxylic acid
CID 170826111

Frequently Asked Questions

What is the IUPAC name of 3-azido-1-(5-nitro-1,3-thiazol-2-yl)propane-1,2-diol?
The IUPAC name of 3-azido-1-(5-nitro-1,3-thiazol-2-yl)propane-1,2-diol (CID 170825704) is 3-azido-1-(5-nitro-1,3-thiazol-2-yl)propane-1,2-diol.
What is the SMILES notation for 3-azido-1-(5-nitro-1,3-thiazol-2-yl)propane-1,2-diol?
The canonical SMILES for 3-azido-1-(5-nitro-1,3-thiazol-2-yl)propane-1,2-diol is [N-]=[N+]=NCC(O)C(O)c1ncc([N+](=O)[O-])s1.
What is the InChIKey of 3-azido-1-(5-nitro-1,3-thiazol-2-yl)propane-1,2-diol?
The InChIKey is PHEADXWKVXPCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N5O4S/c7-10-9-1-3(12)5(13)6-8-2-4(16-6)11(14)15/h2-3,5,12-13H,1H2.
What are the key properties of 3-azido-1-(5-nitro-1,3-thiazol-2-yl)propane-1,2-diol?
3-azido-1-(5-nitro-1,3-thiazol-2-yl)propane-1,2-diol has a molecular weight of 245.22 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1-(5-nitro-1,3-thiazol-2-yl)propane-1,2-diol is sourced from PubChem (CID 170825704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).