1-(3-ethoxyphenyl)-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H23N3O4S2 — CID 18818355

About 1-(3-ethoxyphenyl)-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-ethoxyphenyl)-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18818355) has the molecular formula C29H23N3O4S2 and a molecular weight of 541.65 g/mol. Its IUPAC name is 1-(3-ethoxyphenyl)-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(3-ethoxyphenyl)-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18818355
• Molecular Formula: C29H23N3O4S2
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.11
• IUPAC Name: 1-(3-ethoxyphenyl)-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCOc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)c1
• InChI: InChI=1S/C29H23N3O4S2/c1-3-35-20-8-6-7-19(15-20)24-23-25(33)21-9-4-5-10-22(21)36-26(23)27(34)32(24)28-30-31-29(38-28)37-16-18-13-11-17(2)12-14-18/h4-15,24H,3,16H2,1-2H3
• InChIKey: UJPUEGHFGPKRMD-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 85.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	6.39
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-(3-ethoxyphenyl)-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(3-ethoxyphenyl)-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18818355) is 1-(3-ethoxyphenyl)-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-(3-ethoxyphenyl)-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(3-ethoxyphenyl)-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)c1.

What is the InChIKey of 1-(3-ethoxyphenyl)-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is UJPUEGHFGPKRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O4S2/c1-3-35-20-8-6-7-19(15-20)24-23-25(33)21-9-4-5-10-22(21)36-26(23)27(34)32(24)28-30-31-29(38-28)37-16-18-13-11-17(2)12-14-18/h4-15,24H,3,16H2,1-2H3.

What are the key properties of 1-(3-ethoxyphenyl)-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-(3-ethoxyphenyl)-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 541.65 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxyphenyl)-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18818355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).