2-[2-[[1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]phenyl]isoindole-1,3-dione

C24H18N4O2S — CID 14459105

IUPAC2-[2-[[1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccccc1CSc1nccn1Cc1ccccn1
InChIInChI=1S/C24H18N4O2S/c29-22-19-9-2-3-10-20(19)23(30)28(22)21-11-4-1-7-17(21)16-31-24-26-13-14-27(24)15-18-8-5-6-12-25-18/h1-14H,15-16H2
InChIKeyBHMCTYLXMBUQGW-UHFFFAOYSA-N
MW426.50 g/mol
LogP4.42
Rot. Bonds6

About 2-[2-[[1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]phenyl]isoindole-1,3-dione

2-[2-[[1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]phenyl]isoindole-1,3-dione (PubChem CID 14459105) has the molecular formula C24H18N4O2S and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-[2-[[1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[[1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]phenyl]isoindole-1,3-dione
PubChem CID14459105
Molecular FormulaC24H18N4O2S
Molecular Weight426.50 g/mol
Exact Mass426.12
IUPAC Name2-[2-[[1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccccc1CSc1nccn1Cc1ccccn1
InChIInChI=1S/C24H18N4O2S/c29-22-19-9-2-3-10-20(19)23(30)28(22)21-11-4-1-7-17(21)16-31-24-26-13-14-27(24)15-18-8-5-6-12-25-18/h1-14H,15-16H2
InChIKeyBHMCTYLXMBUQGW-UHFFFAOYSA-N
XLogP4.42
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[[1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]phenyl]isoindole-1,3-dione (CID 14459105) is 2-[2-[[1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[[1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[[1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccccc1CSc1nccn1Cc1ccccn1.
What is the InChIKey of 2-[2-[[1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]phenyl]isoindole-1,3-dione?
The InChIKey is BHMCTYLXMBUQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2S/c29-22-19-9-2-3-10-20(19)23(30)28(22)21-11-4-1-7-17(21)16-31-24-26-13-14-27(24)15-18-8-5-6-12-25-18/h1-14H,15-16H2.
What are the key properties of 2-[2-[[1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]phenyl]isoindole-1,3-dione?
2-[2-[[1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]phenyl]isoindole-1,3-dione has a molecular weight of 426.50 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 14459105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).