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

C20H12ClN3O3S — CID 3807454

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

1-(3-chlorophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 3807454) has the molecular formula C20H12ClN3O3S and a molecular weight of 409.85 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 3807454
• Molecular Formula: C20H12ClN3O3S
• Molecular Weight: 409.85 g/mol
• Exact Mass: 409.03
• IUPAC Name: 1-(3-chlorophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: Cc1ccc2oc3c(c(=O)c2c1)C(c1cccc(Cl)c1)N(c1nncs1)C3=O
• InChI: InChI=1S/C20H12ClN3O3S/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
• InChIKey: BNAQAQXXDZKCCY-UHFFFAOYSA-N
• XLogP: 4.36
• 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	409.85
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(3-chlorophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 3807454) is 1-(3-chlorophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

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

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

The InChIKey is BNAQAQXXDZKCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN3O3S/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.

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

1-(3-chlorophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 409.85 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 3807454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).