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

C28H16Cl2N4O4S2 — CID 18867754

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

7-chloro-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1'-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18867754) has the molecular formula C28H16Cl2N4O4S2 and a molecular weight of 607.50 g/mol. Its IUPAC name is 7-chloro-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1'-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

• Compound Name: 7-chloro-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1'-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• PubChem CID: 18867754
• Molecular Formula: C28H16Cl2N4O4S2
• Molecular Weight: 607.50 g/mol
• Exact Mass: 606.00
• IUPAC Name: 7-chloro-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1'-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• SMILES: CN1C(=O)C2(c3ccccc31)c1c(oc3ccc(Cl)cc3c1=O)C(=O)N2c1nnc(SCc2cccc(Cl)c2)s1
• InChI: InChI=1S/C28H16Cl2N4O4S2/c1-33-19-8-3-2-7-18(19)28(25(33)37)21-22(35)17-12-16(30)9-10-20(17)38-23(21)24(36)34(28)26-31-32-27(40-26)39-13-14-5-4-6-15(29)11-14/h2-12H,13H2,1H3
• InChIKey: ZXSVHJGUHYAROG-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 96.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.50
LogP ≤ 5	6.12
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-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1'-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The IUPAC name of 7-chloro-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1'-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18867754) is 7-chloro-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1'-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

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

The canonical SMILES for 7-chloro-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1'-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is CN1C(=O)C2(c3ccccc31)c1c(oc3ccc(Cl)cc3c1=O)C(=O)N2c1nnc(SCc2cccc(Cl)c2)s1.

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

The InChIKey is ZXSVHJGUHYAROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16Cl2N4O4S2/c1-33-19-8-3-2-7-18(19)28(25(33)37)21-22(35)17-12-16(30)9-10-20(17)38-23(21)24(36)34(28)26-31-32-27(40-26)39-13-14-5-4-6-15(29)11-14/h2-12H,13H2,1H3.

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

7-chloro-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1'-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 607.50 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1'-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18867754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).