2-methyl-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid

C7H8N2O4S2 — CID 102770099

IUPAC2-methyl-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid
SMILESCC(C)(Sc1ncc([N+](=O)[O-])s1)C(=O)O
InChIInChI=1S/C7H8N2O4S2/c1-7(2,5(10)11)15-6-8-3-4(14-6)9(12)13/h3H,1-2H3,(H,10,11)
InChIKeyQUPZLNJFOFXOQI-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.01
Rot. Bonds4

About 2-methyl-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid

2-methyl-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid (PubChem CID 102770099) has the molecular formula C7H8N2O4S2 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-methyl-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid
PubChem CID102770099
Molecular FormulaC7H8N2O4S2
Molecular Weight248.28 g/mol
Exact Mass247.99
IUPAC Name2-methyl-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid
SMILESCC(C)(Sc1ncc([N+](=O)[O-])s1)C(=O)O
InChIInChI=1S/C7H8N2O4S2/c1-7(2,5(10)11)15-6-8-3-4(14-6)9(12)13/h3H,1-2H3,(H,10,11)
InChIKeyQUPZLNJFOFXOQI-UHFFFAOYSA-N
XLogP2.01
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'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-methyl-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-methyl-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid (CID 102770099) is 2-methyl-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid is CC(C)(Sc1ncc([N+](=O)[O-])s1)C(=O)O.
What is the InChIKey of 2-methyl-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid?
The InChIKey is QUPZLNJFOFXOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4S2/c1-7(2,5(10)11)15-6-8-3-4(14-6)9(12)13/h3H,1-2H3,(H,10,11).
What are the key properties of 2-methyl-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid?
2-methyl-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 102770099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).