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

C34H20F2N4O4S2 — CID 18867471

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

1'-[(4-fluorophenyl)methyl]-2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18867471) has the molecular formula C34H20F2N4O4S2 and a molecular weight of 650.69 g/mol. Its IUPAC name is 1'-[(4-fluorophenyl)methyl]-2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

• Compound Name: 1'-[(4-fluorophenyl)methyl]-2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• PubChem CID: 18867471
• Molecular Formula: C34H20F2N4O4S2
• Molecular Weight: 650.69 g/mol
• Exact Mass: 650.09
• IUPAC Name: 1'-[(4-fluorophenyl)methyl]-2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• SMILES: O=C1c2oc3ccccc3c(=O)c2C2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)N1c1nnc(SCc2ccc(F)cc2)s1
• InChI: InChI=1S/C34H20F2N4O4S2/c35-21-13-9-19(10-14-21)17-39-25-7-3-2-6-24(25)34(31(39)43)27-28(41)23-5-1-4-8-26(23)44-29(27)30(42)40(34)32-37-38-33(46-32)45-18-20-11-15-22(36)16-12-20/h1-16H,17-18H2
• InChIKey: QADQVUKHEBKOFM-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 96.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.69
LogP ≤ 5	6.67
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'-[(4-fluorophenyl)methyl]-2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The IUPAC name of 1'-[(4-fluorophenyl)methyl]-2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18867471) is 1'-[(4-fluorophenyl)methyl]-2-[5-[(4-fluorophenyl)methylsulfanyl]-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 1'-[(4-fluorophenyl)methyl]-2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The canonical SMILES for 1'-[(4-fluorophenyl)methyl]-2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is O=C1c2oc3ccccc3c(=O)c2C2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)N1c1nnc(SCc2ccc(F)cc2)s1.

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

The InChIKey is QADQVUKHEBKOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20F2N4O4S2/c35-21-13-9-19(10-14-21)17-39-25-7-3-2-6-24(25)34(31(39)43)27-28(41)23-5-1-4-8-26(23)44-29(27)30(42)40(34)32-37-38-33(46-32)45-18-20-11-15-22(36)16-12-20/h1-16H,17-18H2.

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

1'-[(4-fluorophenyl)methyl]-2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 650.69 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(4-fluorophenyl)methyl]-2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18867471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).