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

C6H6N2O4S2 — CID 102770068

IUPAC3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C6H6N2O4S2/c9-5(10)1-2-13-6-7-3-4(14-6)8(11)12/h3H,1-2H2,(H,9,10)
InChIKeyIMFNXQSAGSYMMS-UHFFFAOYSA-N
MW234.26 g/mol
LogP1.62
Rot. Bonds5

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

3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid (PubChem CID 102770068) has the molecular formula C6H6N2O4S2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid
PubChem CID102770068
Molecular FormulaC6H6N2O4S2
Molecular Weight234.26 g/mol
Exact Mass233.98
IUPAC Name3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C6H6N2O4S2/c9-5(10)1-2-13-6-7-3-4(14-6)8(11)12/h3H,1-2H2,(H,9,10)
InChIKeyIMFNXQSAGSYMMS-UHFFFAOYSA-N
XLogP1.62
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.62
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 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid (CID 102770068) is 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid is O=C(O)CCSc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid?
The InChIKey is IMFNXQSAGSYMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O4S2/c9-5(10)1-2-13-6-7-3-4(14-6)8(11)12/h3H,1-2H2,(H,9,10).
What are the key properties of 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid?
3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid has a molecular weight of 234.26 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 102770068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).