7-bromo-1-(4-chlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C21H13BrClN3O3S — CID 2954139

About 7-bromo-1-(4-chlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-bromo-1-(4-chlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2954139) has the molecular formula C21H13BrClN3O3S and a molecular weight of 502.78 g/mol. Its IUPAC name is 7-bromo-1-(4-chlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-bromo-1-(4-chlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 2954139
• Molecular Formula: C21H13BrClN3O3S
• Molecular Weight: 502.78 g/mol
• Exact Mass: 500.95
• IUPAC Name: 7-bromo-1-(4-chlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCc1nnc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2ccc(Cl)cc2)s1
• InChI: InChI=1S/C21H13BrClN3O3S/c1-2-15-24-25-21(30-15)26-17(10-3-6-12(23)7-4-10)16-18(27)13-9-11(22)5-8-14(13)29-19(16)20(26)28/h3-9,17H,2H2,1H3
• InChIKey: CIJPWFJANDGLCS-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 76.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.78
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(4-chlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-bromo-1-(4-chlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2954139) is 7-bromo-1-(4-chlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 7-bromo-1-(4-chlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 7-bromo-1-(4-chlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCc1nnc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2ccc(Cl)cc2)s1.

What is the InChIKey of 7-bromo-1-(4-chlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is CIJPWFJANDGLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrClN3O3S/c1-2-15-24-25-21(30-15)26-17(10-3-6-12(23)7-4-10)16-18(27)13-9-11(22)5-8-14(13)29-19(16)20(26)28/h3-9,17H,2H2,1H3.

What are the key properties of 7-bromo-1-(4-chlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

7-bromo-1-(4-chlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 502.78 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-1-(4-chlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2954139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).