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

C36H23Cl3N4O4S2 — CID 18869828

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

1'-[(4-chlorophenyl)methyl]-2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18869828) has the molecular formula C36H23Cl3N4O4S2 and a molecular weight of 746.10 g/mol. Its IUPAC name is 1'-[(4-chlorophenyl)methyl]-2-[5-[(2,4-dichlorophenyl)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'-[(4-chlorophenyl)methyl]-2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• PubChem CID: 18869828
• Molecular Formula: C36H23Cl3N4O4S2
• Molecular Weight: 746.10 g/mol
• Exact Mass: 744.02
• IUPAC Name: 1'-[(4-chlorophenyl)methyl]-2-[5-[(2,4-dichlorophenyl)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(Cc2ccc(Cl)cc2)c2ccccc21)N(c1nnc(SCc2ccc(Cl)cc2Cl)s1)C3=O
• InChI: InChI=1S/C36H23Cl3N4O4S2/c1-18-13-24-28(14-19(18)2)47-31-29(30(24)44)36(25-5-3-4-6-27(25)42(33(36)46)16-20-7-10-22(37)11-8-20)43(32(31)45)34-40-41-35(49-34)48-17-21-9-12-23(38)15-26(21)39/h3-15H,16-17H2,1-2H3
• InChIKey: ZCFUBBZVBKSPIX-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 96.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.10
LogP ≤ 5	8.96
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-chlorophenyl)methyl]-2-[5-[(2,4-dichlorophenyl)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'-[(4-chlorophenyl)methyl]-2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18869828) is 1'-[(4-chlorophenyl)methyl]-2-[5-[(2,4-dichlorophenyl)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'-[(4-chlorophenyl)methyl]-2-[5-[(2,4-dichlorophenyl)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'-[(4-chlorophenyl)methyl]-2-[5-[(2,4-dichlorophenyl)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(Cc2ccc(Cl)cc2)c2ccccc21)N(c1nnc(SCc2ccc(Cl)cc2Cl)s1)C3=O.

What is the InChIKey of 1'-[(4-chlorophenyl)methyl]-2-[5-[(2,4-dichlorophenyl)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 ZCFUBBZVBKSPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23Cl3N4O4S2/c1-18-13-24-28(14-19(18)2)47-31-29(30(24)44)36(25-5-3-4-6-27(25)42(33(36)46)16-20-7-10-22(37)11-8-20)43(32(31)45)34-40-41-35(49-34)48-17-21-9-12-23(38)15-26(21)39/h3-15H,16-17H2,1-2H3.

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

1'-[(4-chlorophenyl)methyl]-2-[5-[(2,4-dichlorophenyl)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 746.10 g/mol, XLogP of 8.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(4-chlorophenyl)methyl]-2-[5-[(2,4-dichlorophenyl)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 18869828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).