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

C25H14BrN3O4S — CID 4706946

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

7-bromo-1-(3-phenoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4706946) has the molecular formula C25H14BrN3O4S and a molecular weight of 532.38 g/mol. Its IUPAC name is 7-bromo-1-(3-phenoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-bromo-1-(3-phenoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4706946
• Molecular Formula: C25H14BrN3O4S
• Molecular Weight: 532.38 g/mol
• Exact Mass: 530.99
• IUPAC Name: 7-bromo-1-(3-phenoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: O=C1c2oc3ccc(Br)cc3c(=O)c2C(c2cccc(Oc3ccccc3)c2)N1c1nncs1
• InChI: InChI=1S/C25H14BrN3O4S/c26-15-9-10-19-18(12-15)22(30)20-21(29(24(31)23(20)33-19)25-28-27-13-34-25)14-5-4-8-17(11-14)32-16-6-2-1-3-7-16/h1-13,21H
• InChIKey: JJEHJFSZPXNKGP-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 85.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.38
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-bromo-1-(3-phenoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4706946) is 7-bromo-1-(3-phenoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 7-bromo-1-(3-phenoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is O=C1c2oc3ccc(Br)cc3c(=O)c2C(c2cccc(Oc3ccccc3)c2)N1c1nncs1.

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

The InChIKey is JJEHJFSZPXNKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14BrN3O4S/c26-15-9-10-19-18(12-15)22(30)20-21(29(24(31)23(20)33-19)25-28-27-13-34-25)14-5-4-8-17(11-14)32-16-6-2-1-3-7-16/h1-13,21H.

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

7-bromo-1-(3-phenoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 532.38 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-1-(3-phenoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4706946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).