2-[(4-bromo-5-nitro-1H-imidazol-2-yl)sulfanyl]acetic acid

C5H4BrN3O4S — CID 135594385

IUPAC2-[(4-bromo-5-nitro-1H-imidazol-2-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(Br)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C5H4BrN3O4S/c6-3-4(9(12)13)8-5(7-3)14-1-2(10)11/h1H2,(H,7,8)(H,10,11)
InChIKeyOSZMVEPFCRSGIF-UHFFFAOYSA-N
MW282.08 g/mol
LogP1.26
Rot. Bonds4

About 2-[(4-bromo-5-nitro-1H-imidazol-2-yl)sulfanyl]acetic acid

2-[(4-bromo-5-nitro-1H-imidazol-2-yl)sulfanyl]acetic acid (PubChem CID 135594385) has the molecular formula C5H4BrN3O4S and a molecular weight of 282.08 g/mol. Its IUPAC name is 2-[(4-bromo-5-nitro-1H-imidazol-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-5-nitro-1H-imidazol-2-yl)sulfanyl]acetic acid
PubChem CID135594385
Molecular FormulaC5H4BrN3O4S
Molecular Weight282.08 g/mol
Exact Mass280.91
IUPAC Name2-[(4-bromo-5-nitro-1H-imidazol-2-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(Br)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C5H4BrN3O4S/c6-3-4(9(12)13)8-5(7-3)14-1-2(10)11/h1H2,(H,7,8)(H,10,11)
InChIKeyOSZMVEPFCRSGIF-UHFFFAOYSA-N
XLogP1.26
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.08
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(4-bromo-5-nitro-1H-imidazol-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-bromo-5-nitro-1H-imidazol-2-yl)sulfanyl]acetic acid (CID 135594385) is 2-[(4-bromo-5-nitro-1H-imidazol-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-bromo-5-nitro-1H-imidazol-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-bromo-5-nitro-1H-imidazol-2-yl)sulfanyl]acetic acid is O=C(O)CSc1nc(Br)c([N+](=O)[O-])[nH]1.
What is the InChIKey of 2-[(4-bromo-5-nitro-1H-imidazol-2-yl)sulfanyl]acetic acid?
The InChIKey is OSZMVEPFCRSGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrN3O4S/c6-3-4(9(12)13)8-5(7-3)14-1-2(10)11/h1H2,(H,7,8)(H,10,11).
What are the key properties of 2-[(4-bromo-5-nitro-1H-imidazol-2-yl)sulfanyl]acetic acid?
2-[(4-bromo-5-nitro-1H-imidazol-2-yl)sulfanyl]acetic acid has a molecular weight of 282.08 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-5-nitro-1H-imidazol-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 135594385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).