3-sulfanylidene-2H-imidazo[1,2-b]isoindol-5-one

C10H6N2OS — CID 88529034

IUPAC3-sulfanylidene-2H-imidazo[1,2-b]isoindol-5-one
SMILESO=C1c2ccccc2C2=NCC(=S)N12
InChIInChI=1S/C10H6N2OS/c13-10-7-4-2-1-3-6(7)9-11-5-8(14)12(9)10/h1-4H,5H2
InChIKeyLABKNKVVZCJMKK-UHFFFAOYSA-N
MW202.24 g/mol
LogP1.23
Rot. Bonds

About 3-sulfanylidene-2H-imidazo[1,2-b]isoindol-5-one

3-sulfanylidene-2H-imidazo[1,2-b]isoindol-5-one (PubChem CID 88529034) has the molecular formula C10H6N2OS and a molecular weight of 202.24 g/mol. Its IUPAC name is 3-sulfanylidene-2H-imidazo[1,2-b]isoindol-5-one.

Molecular Properties

Compound Name3-sulfanylidene-2H-imidazo[1,2-b]isoindol-5-one
PubChem CID88529034
Molecular FormulaC10H6N2OS
Molecular Weight202.24 g/mol
Exact Mass202.02
IUPAC Name3-sulfanylidene-2H-imidazo[1,2-b]isoindol-5-one
SMILESO=C1c2ccccc2C2=NCC(=S)N12
InChIInChI=1S/C10H6N2OS/c13-10-7-4-2-1-3-6(7)9-11-5-8(14)12(9)10/h1-4H,5H2
InChIKeyLABKNKVVZCJMKK-UHFFFAOYSA-N
XLogP1.23
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.24
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-sulfanylidene-2H-imidazo[1,2-b]isoindol-5-one?
The IUPAC name of 3-sulfanylidene-2H-imidazo[1,2-b]isoindol-5-one (CID 88529034) is 3-sulfanylidene-2H-imidazo[1,2-b]isoindol-5-one.
What is the SMILES notation for 3-sulfanylidene-2H-imidazo[1,2-b]isoindol-5-one?
The canonical SMILES for 3-sulfanylidene-2H-imidazo[1,2-b]isoindol-5-one is O=C1c2ccccc2C2=NCC(=S)N12.
What is the InChIKey of 3-sulfanylidene-2H-imidazo[1,2-b]isoindol-5-one?
The InChIKey is LABKNKVVZCJMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2OS/c13-10-7-4-2-1-3-6(7)9-11-5-8(14)12(9)10/h1-4H,5H2.
What are the key properties of 3-sulfanylidene-2H-imidazo[1,2-b]isoindol-5-one?
3-sulfanylidene-2H-imidazo[1,2-b]isoindol-5-one has a molecular weight of 202.24 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylidene-2H-imidazo[1,2-b]isoindol-5-one is sourced from PubChem (CID 88529034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).