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

C20H12BrN3O3S — CID 2029999

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

(1R)-1-(3-bromophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2029999) has the molecular formula C20H12BrN3O3S and a molecular weight of 454.31 g/mol. Its IUPAC name is (1R)-1-(3-bromophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: (1R)-1-(3-bromophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 2029999
• Molecular Formula: C20H12BrN3O3S
• Molecular Weight: 454.31 g/mol
• Exact Mass: 452.98
• IUPAC Name: (1R)-1-(3-bromophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc(Br)c1)N(c1nncs1)C3=O
• InChI: InChI=1S/C20H12BrN3O3S/c1-10-5-6-14-13(7-10)17(25)15-16(11-3-2-4-12(21)8-11)24(19(26)18(15)27-14)20-23-22-9-28-20/h2-9,16H,1H3/t16-/m1/s1
• InChIKey: ZTPQCIJNEREMNX-MRXNPFEDSA-N
• XLogP: 4.47
• TPSA: 76.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.31
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (1R)-1-(3-bromophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2029999) is (1R)-1-(3-bromophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for (1R)-1-(3-bromophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc(Br)c1)N(c1nncs1)C3=O.

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

The InChIKey is ZTPQCIJNEREMNX-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H12BrN3O3S/c1-10-5-6-14-13(7-10)17(25)15-16(11-3-2-4-12(21)8-11)24(19(26)18(15)27-14)20-23-22-9-28-20/h2-9,16H,1H3/t16-/m1/s1.

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

(1R)-1-(3-bromophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 454.31 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-(3-bromophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2029999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).