5-(4-bromophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid

C10H7BrN2O2S — CID 117224716

IUPAC5-(4-bromophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
SMILESO=C(O)c1[nH]c(=S)[nH]c1-c1ccc(Br)cc1
InChIInChI=1S/C10H7BrN2O2S/c11-6-3-1-5(2-4-6)7-8(9(14)15)13-10(16)12-7/h1-4H,(H,14,15)(H2,12,13,16)
InChIKeyNOQQGWRMZACXBF-UHFFFAOYSA-N
MW299.15 g/mol
LogP3.20
Rot. Bonds2

About 5-(4-bromophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid

5-(4-bromophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid (PubChem CID 117224716) has the molecular formula C10H7BrN2O2S and a molecular weight of 299.15 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-bromophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
PubChem CID117224716
Molecular FormulaC10H7BrN2O2S
Molecular Weight299.15 g/mol
Exact Mass297.94
IUPAC Name5-(4-bromophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
SMILESO=C(O)c1[nH]c(=S)[nH]c1-c1ccc(Br)cc1
InChIInChI=1S/C10H7BrN2O2S/c11-6-3-1-5(2-4-6)7-8(9(14)15)13-10(16)12-7/h1-4H,(H,14,15)(H2,12,13,16)
InChIKeyNOQQGWRMZACXBF-UHFFFAOYSA-N
XLogP3.20
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid?
The IUPAC name of 5-(4-bromophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid (CID 117224716) is 5-(4-bromophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-bromophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid?
The canonical SMILES for 5-(4-bromophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid is O=C(O)c1[nH]c(=S)[nH]c1-c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid?
The InChIKey is NOQQGWRMZACXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O2S/c11-6-3-1-5(2-4-6)7-8(9(14)15)13-10(16)12-7/h1-4H,(H,14,15)(H2,12,13,16).
What are the key properties of 5-(4-bromophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid?
5-(4-bromophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid has a molecular weight of 299.15 g/mol, XLogP of 3.20, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid is sourced from PubChem (CID 117224716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).