5-(5-nitro-1,3-thiazol-2-yl)-1,3,4-thiadiazol-2-amine

C5H3N5O2S2 — CID 3008057

IUPAC5-(5-nitro-1,3-thiazol-2-yl)-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(-c2ncc([N+](=O)[O-])s2)s1
InChIInChI=1S/C5H3N5O2S2/c6-5-9-8-4(14-5)3-7-1-2(13-3)10(11)12/h1H,(H2,6,9)
InChIKeyXUMHVIYZSWEMKD-UHFFFAOYSA-N
MW229.25 g/mol
LogP1.15
Rot. Bonds2

About 5-(5-nitro-1,3-thiazol-2-yl)-1,3,4-thiadiazol-2-amine

5-(5-nitro-1,3-thiazol-2-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 3008057) has the molecular formula C5H3N5O2S2 and a molecular weight of 229.25 g/mol. Its IUPAC name is 5-(5-nitro-1,3-thiazol-2-yl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(5-nitro-1,3-thiazol-2-yl)-1,3,4-thiadiazol-2-amine
PubChem CID3008057
Molecular FormulaC5H3N5O2S2
Molecular Weight229.25 g/mol
Exact Mass228.97
IUPAC Name5-(5-nitro-1,3-thiazol-2-yl)-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(-c2ncc([N+](=O)[O-])s2)s1
InChIInChI=1S/C5H3N5O2S2/c6-5-9-8-4(14-5)3-7-1-2(13-3)10(11)12/h1H,(H2,6,9)
InChIKeyXUMHVIYZSWEMKD-UHFFFAOYSA-N
XLogP1.15
TPSA107.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(5-nitro-1,3-thiazol-2-yl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(5-nitro-1,3-thiazol-2-yl)-1,3,4-thiadiazol-2-amine (CID 3008057) is 5-(5-nitro-1,3-thiazol-2-yl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(5-nitro-1,3-thiazol-2-yl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(5-nitro-1,3-thiazol-2-yl)-1,3,4-thiadiazol-2-amine is Nc1nnc(-c2ncc([N+](=O)[O-])s2)s1.
What is the InChIKey of 5-(5-nitro-1,3-thiazol-2-yl)-1,3,4-thiadiazol-2-amine?
The InChIKey is XUMHVIYZSWEMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3N5O2S2/c6-5-9-8-4(14-5)3-7-1-2(13-3)10(11)12/h1H,(H2,6,9).
What are the key properties of 5-(5-nitro-1,3-thiazol-2-yl)-1,3,4-thiadiazol-2-amine?
5-(5-nitro-1,3-thiazol-2-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 229.25 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-nitro-1,3-thiazol-2-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 3008057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).