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

C5H4N2O4S2 — CID 102770071

IUPAC2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C5H4N2O4S2/c8-4(9)2-12-5-6-1-3(13-5)7(10)11/h1H,2H2,(H,8,9)
InChIKeyCFMDFUYXGGBBBI-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.23
Rot. Bonds4

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

2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]acetic acid (PubChem CID 102770071) has the molecular formula C5H4N2O4S2 and a molecular weight of 220.23 g/mol. Its IUPAC name is 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]acetic acid
PubChem CID102770071
Molecular FormulaC5H4N2O4S2
Molecular Weight220.23 g/mol
Exact Mass219.96
IUPAC Name2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C5H4N2O4S2/c8-4(9)2-12-5-6-1-3(13-5)7(10)11/h1H,2H2,(H,8,9)
InChIKeyCFMDFUYXGGBBBI-UHFFFAOYSA-N
XLogP1.23
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.23
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]acetic acid?
The IUPAC name of 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]acetic acid (CID 102770071) is 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]acetic acid is O=C(O)CSc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]acetic acid?
The InChIKey is CFMDFUYXGGBBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O4S2/c8-4(9)2-12-5-6-1-3(13-5)7(10)11/h1H,2H2,(H,8,9).
What are the key properties of 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]acetic acid?
2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]acetic acid has a molecular weight of 220.23 g/mol, XLogP of 1.23, 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]acetic acid is sourced from PubChem (CID 102770071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).