2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-methyl-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

C36H26N4O4S2 — CID 18868895

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

2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-methyl-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18868895) has the molecular formula C36H26N4O4S2 and a molecular weight of 642.76 g/mol. Its IUPAC name is 2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-methyl-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

• Compound Name: 2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-methyl-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• PubChem CID: 18868895
• Molecular Formula: C36H26N4O4S2
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.14
• IUPAC Name: 2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-methyl-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• SMILES: Cc1ccc(CN2C(=O)C3(c4ccccc42)c2c(oc4ccc(C)cc4c2=O)C(=O)N3c2nnc(SCc3ccccc3)s2)cc1
• InChI: InChI=1S/C36H26N4O4S2/c1-21-12-15-23(16-13-21)19-39-27-11-7-6-10-26(27)36(33(39)43)29-30(41)25-18-22(2)14-17-28(25)44-31(29)32(42)40(36)34-37-38-35(46-34)45-20-24-8-4-3-5-9-24/h3-18H,19-20H2,1-2H3
• InChIKey: HQMWNNITFLNXFQ-UHFFFAOYSA-N
• XLogP: 7.00
• 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	642.76
LogP ≤ 5	7.00
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 2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-methyl-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The IUPAC name of 2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-methyl-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18868895) is 2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-methyl-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

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

The canonical SMILES for 2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-methyl-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is Cc1ccc(CN2C(=O)C3(c4ccccc42)c2c(oc4ccc(C)cc4c2=O)C(=O)N3c2nnc(SCc3ccccc3)s2)cc1.

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

The InChIKey is HQMWNNITFLNXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N4O4S2/c1-21-12-15-23(16-13-21)19-39-27-11-7-6-10-26(27)36(33(39)43)29-30(41)25-18-22(2)14-17-28(25)44-31(29)32(42)40(36)34-37-38-35(46-34)45-20-24-8-4-3-5-9-24/h3-18H,19-20H2,1-2H3.

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

2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-methyl-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 642.76 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-methyl-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18868895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).