1-(3-bromophenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C24H20BrN3O3S — CID 18819245

About 1-(3-bromophenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-bromophenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18819245) has the molecular formula C24H20BrN3O3S and a molecular weight of 510.41 g/mol. Its IUPAC name is 1-(3-bromophenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(3-bromophenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18819245
• Molecular Formula: C24H20BrN3O3S
• Molecular Weight: 510.41 g/mol
• Exact Mass: 509.04
• IUPAC Name: 1-(3-bromophenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: Cc1ccc2oc3c(c(=O)c2c1)C(c1cccc(Br)c1)N(c1nnc(CC(C)C)s1)C3=O
• InChI: InChI=1S/C24H20BrN3O3S/c1-12(2)9-18-26-27-24(32-18)28-20(14-5-4-6-15(25)11-14)19-21(29)16-10-13(3)7-8-17(16)31-22(19)23(28)30/h4-8,10-12,20H,9H2,1-3H3
• InChIKey: DJQSUTLLSNAHBC-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 76.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.41
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(3-bromophenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18819245) is 1-(3-bromophenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 1-(3-bromophenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1ccc2oc3c(c(=O)c2c1)C(c1cccc(Br)c1)N(c1nnc(CC(C)C)s1)C3=O.

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

The InChIKey is DJQSUTLLSNAHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O3S/c1-12(2)9-18-26-27-24(32-18)28-20(14-5-4-6-15(25)11-14)19-21(29)16-10-13(3)7-8-17(16)31-22(19)23(28)30/h4-8,10-12,20H,9H2,1-3H3.

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

1-(3-bromophenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 510.41 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromophenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18819245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).