2-[3-[(3-nitrophenyl)methyl]-4,5-dioxo-2-sulfanylideneimidazolidin-1-yl]acetic acid

C12H9N3O6S — CID 10639626

IUPAC2-[3-[(3-nitrophenyl)methyl]-4,5-dioxo-2-sulfanylideneimidazolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=S
InChIInChI=1S/C12H9N3O6S/c16-9(17)6-14-11(19)10(18)13(12(14)22)5-7-2-1-3-8(4-7)15(20)21/h1-4H,5-6H2,(H,16,17)
InChIKeyNTWQJLVMCMGYFX-UHFFFAOYSA-N
MW323.29 g/mol
LogP0.14
Rot. Bonds5

About 2-[3-[(3-nitrophenyl)methyl]-4,5-dioxo-2-sulfanylideneimidazolidin-1-yl]acetic acid

2-[3-[(3-nitrophenyl)methyl]-4,5-dioxo-2-sulfanylideneimidazolidin-1-yl]acetic acid (PubChem CID 10639626) has the molecular formula C12H9N3O6S and a molecular weight of 323.29 g/mol. Its IUPAC name is 2-[3-[(3-nitrophenyl)methyl]-4,5-dioxo-2-sulfanylideneimidazolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3-nitrophenyl)methyl]-4,5-dioxo-2-sulfanylideneimidazolidin-1-yl]acetic acid
PubChem CID10639626
Molecular FormulaC12H9N3O6S
Molecular Weight323.29 g/mol
Exact Mass323.02
IUPAC Name2-[3-[(3-nitrophenyl)methyl]-4,5-dioxo-2-sulfanylideneimidazolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=S
InChIInChI=1S/C12H9N3O6S/c16-9(17)6-14-11(19)10(18)13(12(14)22)5-7-2-1-3-8(4-7)15(20)21/h1-4H,5-6H2,(H,16,17)
InChIKeyNTWQJLVMCMGYFX-UHFFFAOYSA-N
XLogP0.14
TPSA121.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-nitrophenyl)methyl]-4,5-dioxo-2-sulfanylideneimidazolidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(3-nitrophenyl)methyl]-4,5-dioxo-2-sulfanylideneimidazolidin-1-yl]acetic acid (CID 10639626) is 2-[3-[(3-nitrophenyl)methyl]-4,5-dioxo-2-sulfanylideneimidazolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3-nitrophenyl)methyl]-4,5-dioxo-2-sulfanylideneimidazolidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(3-nitrophenyl)methyl]-4,5-dioxo-2-sulfanylideneimidazolidin-1-yl]acetic acid is O=C(O)CN1C(=O)C(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=S.
What is the InChIKey of 2-[3-[(3-nitrophenyl)methyl]-4,5-dioxo-2-sulfanylideneimidazolidin-1-yl]acetic acid?
The InChIKey is NTWQJLVMCMGYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O6S/c16-9(17)6-14-11(19)10(18)13(12(14)22)5-7-2-1-3-8(4-7)15(20)21/h1-4H,5-6H2,(H,16,17).
What are the key properties of 2-[3-[(3-nitrophenyl)methyl]-4,5-dioxo-2-sulfanylideneimidazolidin-1-yl]acetic acid?
2-[3-[(3-nitrophenyl)methyl]-4,5-dioxo-2-sulfanylideneimidazolidin-1-yl]acetic acid has a molecular weight of 323.29 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-nitrophenyl)methyl]-4,5-dioxo-2-sulfanylideneimidazolidin-1-yl]acetic acid is sourced from PubChem (CID 10639626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).