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

C34H20ClFN4O4S2 — CID 18867515

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

1'-[(4-chlorophenyl)methyl]-2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18867515) has the molecular formula C34H20ClFN4O4S2 and a molecular weight of 667.14 g/mol. Its IUPAC name is 1'-[(4-chlorophenyl)methyl]-2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

• Compound Name: 1'-[(4-chlorophenyl)methyl]-2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• PubChem CID: 18867515
• Molecular Formula: C34H20ClFN4O4S2
• Molecular Weight: 667.14 g/mol
• Exact Mass: 666.06
• IUPAC Name: 1'-[(4-chlorophenyl)methyl]-2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• SMILES: O=C1c2oc3ccccc3c(=O)c2C2(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)N1c1nnc(SCc2ccccc2F)s1
• InChI: InChI=1S/C34H20ClFN4O4S2/c35-21-15-13-19(14-16-21)17-39-25-11-5-3-9-23(25)34(31(39)43)27-28(41)22-8-2-6-12-26(22)44-29(27)30(42)40(34)32-37-38-33(46-32)45-18-20-7-1-4-10-24(20)36/h1-16H,17-18H2
• InChIKey: MLWMLGJZKMCIJQ-UHFFFAOYSA-N
• XLogP: 7.18
• 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	667.14
LogP ≤ 5	7.18
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-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The IUPAC name of 1'-[(4-chlorophenyl)methyl]-2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18867515) is 1'-[(4-chlorophenyl)methyl]-2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

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

The canonical SMILES for 1'-[(4-chlorophenyl)methyl]-2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is O=C1c2oc3ccccc3c(=O)c2C2(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)N1c1nnc(SCc2ccccc2F)s1.

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

The InChIKey is MLWMLGJZKMCIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20ClFN4O4S2/c35-21-15-13-19(14-16-21)17-39-25-11-5-3-9-23(25)34(31(39)43)27-28(41)22-8-2-6-12-26(22)44-29(27)30(42)40(34)32-37-38-33(46-32)45-18-20-7-1-4-10-24(20)36/h1-16H,17-18H2.

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

1'-[(4-chlorophenyl)methyl]-2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 667.14 g/mol, XLogP of 7.18, 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-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18867515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).