2-[2-[4-[6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzimidazol-1-yl]phenoxy]ethyl]isoindole-1,3-dione

C27H18N4O4S2 — CID 78107752

About 2-[2-[4-[6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzimidazol-1-yl]phenoxy]ethyl]isoindole-1,3-dione

2-[2-[4-[6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzimidazol-1-yl]phenoxy]ethyl]isoindole-1,3-dione (PubChem CID 78107752) has the molecular formula C27H18N4O4S2 and a molecular weight of 526.60 g/mol. Its IUPAC name is 2-[2-[4-[6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzimidazol-1-yl]phenoxy]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[4-[6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzimidazol-1-yl]phenoxy]ethyl]isoindole-1,3-dione
• PubChem CID: 78107752
• Molecular Formula: C27H18N4O4S2
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.08
• IUPAC Name: 2-[2-[4-[6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzimidazol-1-yl]phenoxy]ethyl]isoindole-1,3-dione
• SMILES: O=C1NC(=S)SC1=Cc1ccc2ncn(-c3ccc(OCCN4C(=O)c5ccccc5C4=O)cc3)c2c1
• InChI: InChI=1S/C27H18N4O4S2/c32-24-23(37-27(36)29-24)14-16-5-10-21-22(13-16)31(15-28-21)17-6-8-18(9-7-17)35-12-11-30-25(33)19-3-1-2-4-20(19)26(30)34/h1-10,13-15H,11-12H2,(H,29,32,36)
• InChIKey: QSWWAJHVWBCIEC-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzimidazol-1-yl]phenoxy]ethyl]isoindole-1,3-dione?

The IUPAC name of 2-[2-[4-[6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzimidazol-1-yl]phenoxy]ethyl]isoindole-1,3-dione (CID 78107752) is 2-[2-[4-[6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzimidazol-1-yl]phenoxy]ethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-[4-[6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzimidazol-1-yl]phenoxy]ethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-[4-[6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzimidazol-1-yl]phenoxy]ethyl]isoindole-1,3-dione is O=C1NC(=S)SC1=Cc1ccc2ncn(-c3ccc(OCCN4C(=O)c5ccccc5C4=O)cc3)c2c1.

What is the InChIKey of 2-[2-[4-[6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzimidazol-1-yl]phenoxy]ethyl]isoindole-1,3-dione?

The InChIKey is QSWWAJHVWBCIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N4O4S2/c32-24-23(37-27(36)29-24)14-16-5-10-21-22(13-16)31(15-28-21)17-6-8-18(9-7-17)35-12-11-30-25(33)19-3-1-2-4-20(19)26(30)34/h1-10,13-15H,11-12H2,(H,29,32,36).

What are the key properties of 2-[2-[4-[6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzimidazol-1-yl]phenoxy]ethyl]isoindole-1,3-dione?

2-[2-[4-[6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzimidazol-1-yl]phenoxy]ethyl]isoindole-1,3-dione has a molecular weight of 526.60 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzimidazol-1-yl]phenoxy]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 78107752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).