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

C7H8N2O4S2 — CID 102770109

IUPAC2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butanoic acid
SMILESCCC(Sc1ncc([N+](=O)[O-])s1)C(=O)O
InChIInChI=1S/C7H8N2O4S2/c1-2-4(6(10)11)14-7-8-3-5(15-7)9(12)13/h3-4H,2H2,1H3,(H,10,11)
InChIKeyQOHPLFGPSIPGKR-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.01
Rot. Bonds5

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

2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butanoic acid (PubChem CID 102770109) has the molecular formula C7H8N2O4S2 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butanoic acid
PubChem CID102770109
Molecular FormulaC7H8N2O4S2
Molecular Weight248.28 g/mol
Exact Mass247.99
IUPAC Name2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butanoic acid
SMILESCCC(Sc1ncc([N+](=O)[O-])s1)C(=O)O
InChIInChI=1S/C7H8N2O4S2/c1-2-4(6(10)11)14-7-8-3-5(15-7)9(12)13/h3-4H,2H2,1H3,(H,10,11)
InChIKeyQOHPLFGPSIPGKR-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 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butanoic acid (CID 102770109) is 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butanoic acid is CCC(Sc1ncc([N+](=O)[O-])s1)C(=O)O.
What is the InChIKey of 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butanoic acid?
The InChIKey is QOHPLFGPSIPGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4S2/c1-2-4(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 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butanoic acid?
2-[(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 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 102770109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).