1'-benzyl-2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

C36H25FN4O4S2 — CID 18869691

About 1'-benzyl-2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

1'-benzyl-2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18869691) has the molecular formula C36H25FN4O4S2 and a molecular weight of 660.75 g/mol. Its IUPAC name is 1'-benzyl-2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

• Compound Name: 1'-benzyl-2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• PubChem CID: 18869691
• Molecular Formula: C36H25FN4O4S2
• Molecular Weight: 660.75 g/mol
• Exact Mass: 660.13
• IUPAC Name: 1'-benzyl-2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• SMILES: Cc1cc2oc3c(c(=O)c2cc1C)C1(C(=O)N(Cc2ccccc2)c2ccccc21)N(c1nnc(SCc2ccccc2F)s1)C3=O
• InChI: InChI=1S/C36H25FN4O4S2/c1-20-16-24-28(17-21(20)2)45-31-29(30(24)42)36(25-13-7-9-15-27(25)40(33(36)44)18-22-10-4-3-5-11-22)41(32(31)43)34-38-39-35(47-34)46-19-23-12-6-8-14-26(23)37/h3-17H,18-19H2,1-2H3
• InChIKey: UURLKZUJYWCXQI-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 96.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.75
LogP ≤ 5	7.14
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 1'-benzyl-2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The IUPAC name of 1'-benzyl-2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18869691) is 1'-benzyl-2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

What is the SMILES notation for 1'-benzyl-2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The canonical SMILES for 1'-benzyl-2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is Cc1cc2oc3c(c(=O)c2cc1C)C1(C(=O)N(Cc2ccccc2)c2ccccc21)N(c1nnc(SCc2ccccc2F)s1)C3=O.

What is the InChIKey of 1'-benzyl-2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The InChIKey is UURLKZUJYWCXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25FN4O4S2/c1-20-16-24-28(17-21(20)2)45-31-29(30(24)42)36(25-13-7-9-15-27(25)40(33(36)44)18-22-10-4-3-5-11-22)41(32(31)43)34-38-39-35(47-34)46-19-23-12-6-8-14-26(23)37/h3-17H,18-19H2,1-2H3.

What are the key properties of 1'-benzyl-2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

1'-benzyl-2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 660.75 g/mol, XLogP of 7.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-benzyl-2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18869691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).