2-(4-nitro-1,3-thiazol-5-yl)acetic acid

C5H4N2O4S — CID 83876882

IUPAC2-(4-nitro-1,3-thiazol-5-yl)acetic acid
SMILESO=C(O)Cc1scnc1[N+](=O)[O-]
InChIInChI=1S/C5H4N2O4S/c8-4(9)1-3-5(7(10)11)6-2-12-3/h2H,1H2,(H,8,9)
InChIKeyLYNQMTXBMZMROP-UHFFFAOYSA-N
MW188.16 g/mol
LogP0.68
Rot. Bonds3

About 2-(4-nitro-1,3-thiazol-5-yl)acetic acid

2-(4-nitro-1,3-thiazol-5-yl)acetic acid (PubChem CID 83876882) has the molecular formula C5H4N2O4S and a molecular weight of 188.16 g/mol. Its IUPAC name is 2-(4-nitro-1,3-thiazol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(4-nitro-1,3-thiazol-5-yl)acetic acid
PubChem CID83876882
Molecular FormulaC5H4N2O4S
Molecular Weight188.16 g/mol
Exact Mass187.99
IUPAC Name2-(4-nitro-1,3-thiazol-5-yl)acetic acid
SMILESO=C(O)Cc1scnc1[N+](=O)[O-]
InChIInChI=1S/C5H4N2O4S/c8-4(9)1-3-5(7(10)11)6-2-12-3/h2H,1H2,(H,8,9)
InChIKeyLYNQMTXBMZMROP-UHFFFAOYSA-N
XLogP0.68
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.16
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(4-nitro-1,3-thiazol-5-yl)acetic acid?
The IUPAC name of 2-(4-nitro-1,3-thiazol-5-yl)acetic acid (CID 83876882) is 2-(4-nitro-1,3-thiazol-5-yl)acetic acid.
What is the SMILES notation for 2-(4-nitro-1,3-thiazol-5-yl)acetic acid?
The canonical SMILES for 2-(4-nitro-1,3-thiazol-5-yl)acetic acid is O=C(O)Cc1scnc1[N+](=O)[O-].
What is the InChIKey of 2-(4-nitro-1,3-thiazol-5-yl)acetic acid?
The InChIKey is LYNQMTXBMZMROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O4S/c8-4(9)1-3-5(7(10)11)6-2-12-3/h2H,1H2,(H,8,9).
What are the key properties of 2-(4-nitro-1,3-thiazol-5-yl)acetic acid?
2-(4-nitro-1,3-thiazol-5-yl)acetic acid has a molecular weight of 188.16 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitro-1,3-thiazol-5-yl)acetic acid is sourced from PubChem (CID 83876882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).