5-[6-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one

C17H12N4O2S — CID 72793315

IUPAC5-[6-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one
SMILESO=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)CNC3=O)cn1
InChIInChI=1S/C17H12N4O2S/c22-15-13-4-2-9(5-11(13)8-19-15)10-1-3-12(18-7-10)6-14-16(23)21-17(24)20-14/h1-7H,8H2,(H,19,22)(H2,20,21,23,24)/b14-6+
InChIKeyASABPQJSRGUBJG-MKMNVTDBSA-N
MW336.38 g/mol
LogP1.34
Rot. Bonds2

About 5-[6-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one

5-[6-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one (PubChem CID 72793315) has the molecular formula C17H12N4O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is 5-[6-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[6-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one
PubChem CID72793315
Molecular FormulaC17H12N4O2S
Molecular Weight336.38 g/mol
Exact Mass336.07
IUPAC Name5-[6-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one
SMILESO=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)CNC3=O)cn1
InChIInChI=1S/C17H12N4O2S/c22-15-13-4-2-9(5-11(13)8-19-15)10-1-3-12(18-7-10)6-14-16(23)21-17(24)20-14/h1-7H,8H2,(H,19,22)(H2,20,21,23,24)/b14-6+
InChIKeyASABPQJSRGUBJG-MKMNVTDBSA-N
XLogP1.34
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[6-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one (CID 72793315) is 5-[6-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[6-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[6-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one is O=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)CNC3=O)cn1.
What is the InChIKey of 5-[6-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one?
The InChIKey is ASABPQJSRGUBJG-MKMNVTDBSA-N. The full InChI is InChI=1S/C17H12N4O2S/c22-15-13-4-2-9(5-11(13)8-19-15)10-1-3-12(18-7-10)6-14-16(23)21-17(24)20-14/h1-7H,8H2,(H,19,22)(H2,20,21,23,24)/b14-6+.
What are the key properties of 5-[6-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one?
5-[6-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one has a molecular weight of 336.38 g/mol, XLogP of 1.34, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 72793315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).