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

C7H8N2O4S2 — CID 102770092

IUPAC3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butanoic acid
SMILESCC(CC(=O)O)Sc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C7H8N2O4S2/c1-4(2-6(10)11)14-7-8-3-5(15-7)9(12)13/h3-4H,2H2,1H3,(H,10,11)
InChIKeyCWNBXXFIBAYFQZ-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.01
Rot. Bonds5

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

3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butanoic acid (PubChem CID 102770092) has the molecular formula C7H8N2O4S2 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butanoic acid
PubChem CID102770092
Molecular FormulaC7H8N2O4S2
Molecular Weight248.28 g/mol
Exact Mass247.99
IUPAC Name3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butanoic acid
SMILESCC(CC(=O)O)Sc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C7H8N2O4S2/c1-4(2-6(10)11)14-7-8-3-5(15-7)9(12)13/h3-4H,2H2,1H3,(H,10,11)
InChIKeyCWNBXXFIBAYFQZ-UHFFFAOYSA-N
XLogP2.01
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
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 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butanoic acid?
The IUPAC name of 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butanoic acid (CID 102770092) is 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butanoic acid?
The canonical SMILES for 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butanoic acid is CC(CC(=O)O)Sc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butanoic acid?
The InChIKey is CWNBXXFIBAYFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4S2/c1-4(2-6(10)11)14-7-8-3-5(15-7)9(12)13/h3-4H,2H2,1H3,(H,10,11).
What are the key properties of 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butanoic acid?
3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butanoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.01, 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]butanoic acid is sourced from PubChem (CID 102770092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).