2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1-(2-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H15F2N3O3S2 — CID 18819019

About 2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1-(2-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1-(2-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18819019) has the molecular formula C26H15F2N3O3S2 and a molecular weight of 519.55 g/mol. Its IUPAC name is 2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1-(2-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1-(2-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18819019
• Molecular Formula: C26H15F2N3O3S2
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.05
• IUPAC Name: 2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1-(2-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: O=C1c2oc3ccc(F)cc3c(=O)c2C(c2ccccc2F)N1c1nnc(SCc2ccccc2)s1
• InChI: InChI=1S/C26H15F2N3O3S2/c27-15-10-11-19-17(12-15)22(32)20-21(16-8-4-5-9-18(16)28)31(24(33)23(20)34-19)25-29-30-26(36-25)35-13-14-6-2-1-3-7-14/h1-12,21H,13H2
• InChIKey: OMBCWDXVIVLBEK-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 76.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1-(2-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1-(2-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18819019) is 2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1-(2-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1-(2-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1-(2-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is O=C1c2oc3ccc(F)cc3c(=O)c2C(c2ccccc2F)N1c1nnc(SCc2ccccc2)s1.

What is the InChIKey of 2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1-(2-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is OMBCWDXVIVLBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15F2N3O3S2/c27-15-10-11-19-17(12-15)22(32)20-21(16-8-4-5-9-18(16)28)31(24(33)23(20)34-19)25-29-30-26(36-25)35-13-14-6-2-1-3-7-14/h1-12,21H,13H2.

What are the key properties of 2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1-(2-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1-(2-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 519.55 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1-(2-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18819019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).