2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione

C23H14N4O2S2 — CID 1121364

IUPAC2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc2nc(SCc3nc4ccccc4[nH]3)sc2c1
InChIInChI=1S/C23H14N4O2S2/c28-21-14-5-1-2-6-15(14)22(29)27(21)13-9-10-18-19(11-13)31-23(26-18)30-12-20-24-16-7-3-4-8-17(16)25-20/h1-11H,12H2,(H,24,25)
InChIKeyLOKYQZPVPIWNFO-UHFFFAOYSA-N
MW442.53 g/mol
LogP5.27
Rot. Bonds4

About 2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione

2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione (PubChem CID 1121364) has the molecular formula C23H14N4O2S2 and a molecular weight of 442.53 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione
PubChem CID1121364
Molecular FormulaC23H14N4O2S2
Molecular Weight442.53 g/mol
Exact Mass442.06
IUPAC Name2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc2nc(SCc3nc4ccccc4[nH]3)sc2c1
InChIInChI=1S/C23H14N4O2S2/c28-21-14-5-1-2-6-15(14)22(29)27(21)13-9-10-18-19(11-13)31-23(26-18)30-12-20-24-16-7-3-4-8-17(16)25-20/h1-11H,12H2,(H,24,25)
InChIKeyLOKYQZPVPIWNFO-UHFFFAOYSA-N
XLogP5.27
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.53
LogP ≤ 55.27
H-Bond Donors ≤ 51
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-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione (CID 1121364) is 2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccc2nc(SCc3nc4ccccc4[nH]3)sc2c1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione?
The InChIKey is LOKYQZPVPIWNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N4O2S2/c28-21-14-5-1-2-6-15(14)22(29)27(21)13-9-10-18-19(11-13)31-23(26-18)30-12-20-24-16-7-3-4-8-17(16)25-20/h1-11H,12H2,(H,24,25).
What are the key properties of 2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione?
2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione has a molecular weight of 442.53 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione is sourced from PubChem (CID 1121364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).