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

C35H22Cl2N4O4S2 — CID 18868988

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

1'-[(4-chlorophenyl)methyl]-2-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18868988) has the molecular formula C35H22Cl2N4O4S2 and a molecular weight of 697.63 g/mol. Its IUPAC name is 1'-[(4-chlorophenyl)methyl]-2-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

• Compound Name: 1'-[(4-chlorophenyl)methyl]-2-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• PubChem CID: 18868988
• Molecular Formula: C35H22Cl2N4O4S2
• Molecular Weight: 697.63 g/mol
• Exact Mass: 696.05
• IUPAC Name: 1'-[(4-chlorophenyl)methyl]-2-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• SMILES: Cc1ccc2oc3c(c(=O)c2c1)C1(C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)N(c1nnc(SCc2ccc(Cl)cc2)s1)C3=O
• InChI: InChI=1S/C35H22Cl2N4O4S2/c1-19-6-15-27-24(16-19)29(42)28-30(45-27)31(43)41(33-38-39-34(47-33)46-18-21-9-13-23(37)14-10-21)35(28)25-4-2-3-5-26(25)40(32(35)44)17-20-7-11-22(36)12-8-20/h2-16H,17-18H2,1H3
• InChIKey: SDWPZUVKVAOHNK-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 1'-[(4-chlorophenyl)methyl]-2-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The IUPAC name of 1'-[(4-chlorophenyl)methyl]-2-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18868988) is 1'-[(4-chlorophenyl)methyl]-2-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

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

The canonical SMILES for 1'-[(4-chlorophenyl)methyl]-2-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is Cc1ccc2oc3c(c(=O)c2c1)C1(C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)N(c1nnc(SCc2ccc(Cl)cc2)s1)C3=O.

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

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

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

1'-[(4-chlorophenyl)methyl]-2-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methylspiro[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 1'-[(4-chlorophenyl)methyl]-2-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18868988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).