1-[4-(3-benzyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)sulfonylphenyl]-5-methylpyrazole-3-carboxylic acid

C21H18N4O5S2 — CID 12530695

IUPAC1-[4-(3-benzyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)sulfonylphenyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1-c1ccc(S(=O)(=O)N2CC(=O)N(Cc3ccccc3)C2=S)cc1
InChIInChI=1S/C21H18N4O5S2/c1-14-11-18(20(27)28)22-25(14)16-7-9-17(10-8-16)32(29,30)24-13-19(26)23(21(24)31)12-15-5-3-2-4-6-15/h2-11H,12-13H2,1H3,(H,27,28)
InChIKeyCUVMJKYKDYBVSD-UHFFFAOYSA-N
MW470.53 g/mol
LogP2.20
Rot. Bonds6

About 1-[4-(3-benzyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)sulfonylphenyl]-5-methylpyrazole-3-carboxylic acid

1-[4-(3-benzyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)sulfonylphenyl]-5-methylpyrazole-3-carboxylic acid (PubChem CID 12530695) has the molecular formula C21H18N4O5S2 and a molecular weight of 470.53 g/mol. Its IUPAC name is 1-[4-(3-benzyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)sulfonylphenyl]-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3-benzyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)sulfonylphenyl]-5-methylpyrazole-3-carboxylic acid
PubChem CID12530695
Molecular FormulaC21H18N4O5S2
Molecular Weight470.53 g/mol
Exact Mass470.07
IUPAC Name1-[4-(3-benzyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)sulfonylphenyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1-c1ccc(S(=O)(=O)N2CC(=O)N(Cc3ccccc3)C2=S)cc1
InChIInChI=1S/C21H18N4O5S2/c1-14-11-18(20(27)28)22-25(14)16-7-9-17(10-8-16)32(29,30)24-13-19(26)23(21(24)31)12-15-5-3-2-4-6-15/h2-11H,12-13H2,1H3,(H,27,28)
InChIKeyCUVMJKYKDYBVSD-UHFFFAOYSA-N
XLogP2.20
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-[4-(3-benzyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)sulfonylphenyl]-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[4-(3-benzyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)sulfonylphenyl]-5-methylpyrazole-3-carboxylic acid (CID 12530695) is 1-[4-(3-benzyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)sulfonylphenyl]-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[4-(3-benzyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)sulfonylphenyl]-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[4-(3-benzyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)sulfonylphenyl]-5-methylpyrazole-3-carboxylic acid is Cc1cc(C(=O)O)nn1-c1ccc(S(=O)(=O)N2CC(=O)N(Cc3ccccc3)C2=S)cc1.
What is the InChIKey of 1-[4-(3-benzyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)sulfonylphenyl]-5-methylpyrazole-3-carboxylic acid?
The InChIKey is CUVMJKYKDYBVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5S2/c1-14-11-18(20(27)28)22-25(14)16-7-9-17(10-8-16)32(29,30)24-13-19(26)23(21(24)31)12-15-5-3-2-4-6-15/h2-11H,12-13H2,1H3,(H,27,28).
What are the key properties of 1-[4-(3-benzyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)sulfonylphenyl]-5-methylpyrazole-3-carboxylic acid?
1-[4-(3-benzyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)sulfonylphenyl]-5-methylpyrazole-3-carboxylic acid has a molecular weight of 470.53 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-benzyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)sulfonylphenyl]-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 12530695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).