sodium 5-nitro-2-[(2-sulfosulfanylacetyl)amino]-1,3-thiazole

C5H5N3NaO6S3+ — CID 126460340

IUPACsodium 5-nitro-2-[(2-sulfosulfanylacetyl)amino]-1,3-thiazole
SMILESO=C(CSS(=O)(=O)O)Nc1ncc([N+](=O)[O-])s1.[Na+]
InChIInChI=1S/C5H5N3O6S3.Na/c9-3(2-15-17(12,13)14)7-5-6-1-4(16-5)8(10)11;/h1H,2H2,(H,6,7,9)(H,12,13,14);/q;+1
InChIKeyVDSPSHSJPUGBBV-UHFFFAOYSA-N
MW322.30 g/mol
LogP-2.47
Rot. Bonds5

About sodium 5-nitro-2-[(2-sulfosulfanylacetyl)amino]-1,3-thiazole

sodium 5-nitro-2-[(2-sulfosulfanylacetyl)amino]-1,3-thiazole (PubChem CID 126460340) has the molecular formula C5H5N3NaO6S3+ and a molecular weight of 322.30 g/mol. Its IUPAC name is sodium 5-nitro-2-[(2-sulfosulfanylacetyl)amino]-1,3-thiazole.

Molecular Properties

Compound Namesodium 5-nitro-2-[(2-sulfosulfanylacetyl)amino]-1,3-thiazole
PubChem CID126460340
Molecular FormulaC5H5N3NaO6S3+
Molecular Weight322.30 g/mol
Exact Mass321.92
IUPAC Namesodium 5-nitro-2-[(2-sulfosulfanylacetyl)amino]-1,3-thiazole
SMILESO=C(CSS(=O)(=O)O)Nc1ncc([N+](=O)[O-])s1.[Na+]
InChIInChI=1S/C5H5N3O6S3.Na/c9-3(2-15-17(12,13)14)7-5-6-1-4(16-5)8(10)11;/h1H,2H2,(H,6,7,9)(H,12,13,14);/q;+1
InChIKeyVDSPSHSJPUGBBV-UHFFFAOYSA-N
XLogP-2.47
TPSA139.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 5-2.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 5-nitro-2-[(2-sulfosulfanylacetyl)amino]-1,3-thiazole?
The IUPAC name of sodium 5-nitro-2-[(2-sulfosulfanylacetyl)amino]-1,3-thiazole (CID 126460340) is sodium 5-nitro-2-[(2-sulfosulfanylacetyl)amino]-1,3-thiazole.
What is the SMILES notation for sodium 5-nitro-2-[(2-sulfosulfanylacetyl)amino]-1,3-thiazole?
The canonical SMILES for sodium 5-nitro-2-[(2-sulfosulfanylacetyl)amino]-1,3-thiazole is O=C(CSS(=O)(=O)O)Nc1ncc([N+](=O)[O-])s1.[Na+].
What is the InChIKey of sodium 5-nitro-2-[(2-sulfosulfanylacetyl)amino]-1,3-thiazole?
The InChIKey is VDSPSHSJPUGBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O6S3.Na/c9-3(2-15-17(12,13)14)7-5-6-1-4(16-5)8(10)11;/h1H,2H2,(H,6,7,9)(H,12,13,14);/q;+1.
What are the key properties of sodium 5-nitro-2-[(2-sulfosulfanylacetyl)amino]-1,3-thiazole?
sodium 5-nitro-2-[(2-sulfosulfanylacetyl)amino]-1,3-thiazole has a molecular weight of 322.30 g/mol, XLogP of -2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-nitro-2-[(2-sulfosulfanylacetyl)amino]-1,3-thiazole is sourced from PubChem (CID 126460340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).