7-chloro-2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1'-propylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

C30H19Cl3N4O4S2 — CID 18867794

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

7-chloro-2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1'-propylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18867794) has the molecular formula C30H19Cl3N4O4S2 and a molecular weight of 670.00 g/mol. Its IUPAC name is 7-chloro-2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1'-propylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

• Compound Name: 7-chloro-2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1'-propylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• PubChem CID: 18867794
• Molecular Formula: C30H19Cl3N4O4S2
• Molecular Weight: 670.00 g/mol
• Exact Mass: 667.99
• IUPAC Name: 7-chloro-2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1'-propylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• SMILES: CCCN1C(=O)C2(c3ccccc31)c1c(oc3ccc(Cl)cc3c1=O)C(=O)N2c1nnc(SCc2ccc(Cl)cc2Cl)s1
• InChI: InChI=1S/C30H19Cl3N4O4S2/c1-2-11-36-21-6-4-3-5-19(21)30(27(36)40)23-24(38)18-12-16(31)9-10-22(18)41-25(23)26(39)37(30)28-34-35-29(43-28)42-14-15-7-8-17(32)13-20(15)33/h3-10,12-13H,2,11,14H2,1H3
• InChIKey: XZTODKOGHSTDAH-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 96.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.00
LogP ≤ 5	7.56
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 7-chloro-2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1'-propylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The IUPAC name of 7-chloro-2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1'-propylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18867794) is 7-chloro-2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1'-propylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

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

The canonical SMILES for 7-chloro-2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1'-propylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is CCCN1C(=O)C2(c3ccccc31)c1c(oc3ccc(Cl)cc3c1=O)C(=O)N2c1nnc(SCc2ccc(Cl)cc2Cl)s1.

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

The InChIKey is XZTODKOGHSTDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19Cl3N4O4S2/c1-2-11-36-21-6-4-3-5-19(21)30(27(36)40)23-24(38)18-12-16(31)9-10-22(18)41-25(23)26(39)37(30)28-34-35-29(43-28)42-14-15-7-8-17(32)13-20(15)33/h3-10,12-13H,2,11,14H2,1H3.

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

7-chloro-2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1'-propylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 670.00 g/mol, XLogP of 7.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1'-propylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18867794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).