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

C35H22Cl2N4O4S2 — CID 18867607

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

2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1'-[(2-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18867607) has the molecular formula C35H22Cl2N4O4S2 and a molecular weight of 697.63 g/mol. Its IUPAC name is 2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1'-[(2-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

• Compound Name: 2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1'-[(2-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• PubChem CID: 18867607
• Molecular Formula: C35H22Cl2N4O4S2
• Molecular Weight: 697.63 g/mol
• Exact Mass: 696.05
• IUPAC Name: 2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1'-[(2-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• SMILES: Cc1ccccc1CN1C(=O)C2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2c1nnc(SCc2ccc(Cl)cc2Cl)s1
• InChI: InChI=1S/C35H22Cl2N4O4S2/c1-19-8-2-3-9-20(19)17-40-26-12-6-5-11-24(26)35(32(40)44)28-29(42)23-10-4-7-13-27(23)45-30(28)31(43)41(35)33-38-39-34(47-33)46-18-21-14-15-22(36)16-25(21)37/h2-16H,17-18H2,1H3
• InChIKey: MIEMJGAOZHIRMK-UHFFFAOYSA-N
• XLogP: 8.00
• 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	697.63
LogP ≤ 5	8.00
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-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1'-[(2-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The IUPAC name of 2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1'-[(2-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18867607) is 2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1'-[(2-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

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

The canonical SMILES for 2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1'-[(2-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is Cc1ccccc1CN1C(=O)C2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2c1nnc(SCc2ccc(Cl)cc2Cl)s1.

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

The InChIKey is MIEMJGAOZHIRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22Cl2N4O4S2/c1-19-8-2-3-9-20(19)17-40-26-12-6-5-11-24(26)35(32(40)44)28-29(42)23-10-4-7-13-27(23)45-30(28)31(43)41(35)33-38-39-34(47-33)46-18-21-14-15-22(36)16-25(21)37/h2-16H,17-18H2,1H3.

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

2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1'-[(2-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 697.63 g/mol, XLogP of 8.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1'-[(2-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18867607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).