5-[5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]isoindole-1,3-dione

C16H8N2O4S2 — CID 1270528

About 5-[5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]isoindole-1,3-dione

5-[5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]isoindole-1,3-dione (PubChem CID 1270528) has the molecular formula C16H8N2O4S2 and a molecular weight of 356.38 g/mol. Its IUPAC name is 5-[5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]isoindole-1,3-dione
• PubChem CID: 1270528
• Molecular Formula: C16H8N2O4S2
• Molecular Weight: 356.38 g/mol
• Exact Mass: 355.99
• IUPAC Name: 5-[5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]isoindole-1,3-dione
• SMILES: O=C1NC(=S)S/C1=C/c1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1
• InChI: InChI=1S/C16H8N2O4S2/c19-13-9-3-1-7(5-10(9)14(20)17-13)11-4-2-8(22-11)6-12-15(21)18-16(23)24-12/h1-6H,(H,17,19,20)(H,18,21,23)/b12-6+
• InChIKey: GNTYHOAPSXKMBV-WUXMJOGZSA-N
• XLogP: 2.32
• TPSA: 88.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.38
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 5-[5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]isoindole-1,3-dione?

The IUPAC name of 5-[5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]isoindole-1,3-dione (CID 1270528) is 5-[5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]isoindole-1,3-dione.

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

The canonical SMILES for 5-[5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]isoindole-1,3-dione is O=C1NC(=S)S/C1=C/c1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1.

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

The InChIKey is GNTYHOAPSXKMBV-WUXMJOGZSA-N. The full InChI is InChI=1S/C16H8N2O4S2/c19-13-9-3-1-7(5-10(9)14(20)17-13)11-4-2-8(22-11)6-12-15(21)18-16(23)24-12/h1-6H,(H,17,19,20)(H,18,21,23)/b12-6+.

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

5-[5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]isoindole-1,3-dione has a molecular weight of 356.38 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 1270528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).