7-fluoro-1'-[(2-fluorophenyl)methyl]-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

C38H22F2N4O4S2 — CID 18868681

About 7-fluoro-1'-[(2-fluorophenyl)methyl]-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

7-fluoro-1'-[(2-fluorophenyl)methyl]-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18868681) has the molecular formula C38H22F2N4O4S2 and a molecular weight of 700.75 g/mol. Its IUPAC name is 7-fluoro-1'-[(2-fluorophenyl)methyl]-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

• Compound Name: 7-fluoro-1'-[(2-fluorophenyl)methyl]-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• PubChem CID: 18868681
• Molecular Formula: C38H22F2N4O4S2
• Molecular Weight: 700.75 g/mol
• Exact Mass: 700.11
• IUPAC Name: 7-fluoro-1'-[(2-fluorophenyl)methyl]-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• SMILES: O=C1c2oc3ccc(F)cc3c(=O)c2C2(C(=O)N(Cc3ccccc3F)c3ccccc32)N1c1nnc(SCc2cccc3ccccc23)s1
• InChI: InChI=1S/C38H22F2N4O4S2/c39-24-16-17-30-26(18-24)32(45)31-33(48-30)34(46)44(36-41-42-37(50-36)49-20-23-11-7-10-21-8-1-3-12-25(21)23)38(31)27-13-4-6-15-29(27)43(35(38)47)19-22-9-2-5-14-28(22)40/h1-18H,19-20H2
• InChIKey: OIJMXLVBLKRITR-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 96.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.75
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 7-fluoro-1'-[(2-fluorophenyl)methyl]-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The IUPAC name of 7-fluoro-1'-[(2-fluorophenyl)methyl]-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18868681) is 7-fluoro-1'-[(2-fluorophenyl)methyl]-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

What is the SMILES notation for 7-fluoro-1'-[(2-fluorophenyl)methyl]-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The canonical SMILES for 7-fluoro-1'-[(2-fluorophenyl)methyl]-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is O=C1c2oc3ccc(F)cc3c(=O)c2C2(C(=O)N(Cc3ccccc3F)c3ccccc32)N1c1nnc(SCc2cccc3ccccc23)s1.

What is the InChIKey of 7-fluoro-1'-[(2-fluorophenyl)methyl]-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The InChIKey is OIJMXLVBLKRITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22F2N4O4S2/c39-24-16-17-30-26(18-24)32(45)31-33(48-30)34(46)44(36-41-42-37(50-36)49-20-23-11-7-10-21-8-1-3-12-25(21)23)38(31)27-13-4-6-15-29(27)43(35(38)47)19-22-9-2-5-14-28(22)40/h1-18H,19-20H2.

What are the key properties of 7-fluoro-1'-[(2-fluorophenyl)methyl]-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

7-fluoro-1'-[(2-fluorophenyl)methyl]-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 700.75 g/mol, XLogP of 7.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-1'-[(2-fluorophenyl)methyl]-2-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18868681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).