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

C6H6N2O4S2 — CID 102770069

IUPAC2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid
SMILESCC(Sc1ncc([N+](=O)[O-])s1)C(=O)O
InChIInChI=1S/C6H6N2O4S2/c1-3(5(9)10)13-6-7-2-4(14-6)8(11)12/h2-3H,1H3,(H,9,10)
InChIKeyRKKYYVZDDNNSTO-UHFFFAOYSA-N
MW234.26 g/mol
LogP1.62
Rot. Bonds4

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

2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid (PubChem CID 102770069) has the molecular formula C6H6N2O4S2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid
PubChem CID102770069
Molecular FormulaC6H6N2O4S2
Molecular Weight234.26 g/mol
Exact Mass233.98
IUPAC Name2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid
SMILESCC(Sc1ncc([N+](=O)[O-])s1)C(=O)O
InChIInChI=1S/C6H6N2O4S2/c1-3(5(9)10)13-6-7-2-4(14-6)8(11)12/h2-3H,1H3,(H,9,10)
InChIKeyRKKYYVZDDNNSTO-UHFFFAOYSA-N
XLogP1.62
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
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 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid (CID 102770069) is 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid is CC(Sc1ncc([N+](=O)[O-])s1)C(=O)O.
What is the InChIKey of 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid?
The InChIKey is RKKYYVZDDNNSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O4S2/c1-3(5(9)10)13-6-7-2-4(14-6)8(11)12/h2-3H,1H3,(H,9,10).
What are the key properties of 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid?
2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]propanoic acid has a molecular weight of 234.26 g/mol, XLogP of 1.62, 4 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]propanoic acid is sourced from PubChem (CID 102770069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).