1-(3,4-dichlorophenyl)-6-ethoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C22H15Cl2N3O4S — CID 23472719

About 1-(3,4-dichlorophenyl)-6-ethoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3,4-dichlorophenyl)-6-ethoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 23472719) has the molecular formula C22H15Cl2N3O4S and a molecular weight of 488.35 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-6-ethoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(3,4-dichlorophenyl)-6-ethoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 23472719
• Molecular Formula: C22H15Cl2N3O4S
• Molecular Weight: 488.35 g/mol
• Exact Mass: 487.02
• IUPAC Name: 1-(3,4-dichlorophenyl)-6-ethoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCOc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nnc(C)s1)C3c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C22H15Cl2N3O4S/c1-3-30-12-5-6-13-16(9-12)31-20-17(19(13)28)18(11-4-7-14(23)15(24)8-11)27(21(20)29)22-26-25-10(2)32-22/h4-9,18H,3H2,1-2H3
• InChIKey: PBFLQROTWVPHCL-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 85.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.35
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-6-ethoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(3,4-dichlorophenyl)-6-ethoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 23472719) is 1-(3,4-dichlorophenyl)-6-ethoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-(3,4-dichlorophenyl)-6-ethoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(3,4-dichlorophenyl)-6-ethoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nnc(C)s1)C3c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 1-(3,4-dichlorophenyl)-6-ethoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is PBFLQROTWVPHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3O4S/c1-3-30-12-5-6-13-16(9-12)31-20-17(19(13)28)18(11-4-7-14(23)15(24)8-11)27(21(20)29)22-26-25-10(2)32-22/h4-9,18H,3H2,1-2H3.

What are the key properties of 1-(3,4-dichlorophenyl)-6-ethoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-(3,4-dichlorophenyl)-6-ethoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 488.35 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dichlorophenyl)-6-ethoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 23472719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).