1-N-(3-bromophenyl)-2-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide

C20H17BrClN5O2S — CID 42758156

About 1-N-(3-bromophenyl)-2-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide

1-N-(3-bromophenyl)-2-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide (PubChem CID 42758156) has the molecular formula C20H17BrClN5O2S and a molecular weight of 506.81 g/mol. Its IUPAC name is 1-N-(3-bromophenyl)-2-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-(3-bromophenyl)-2-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
• PubChem CID: 42758156
• Molecular Formula: C20H17BrClN5O2S
• Molecular Weight: 506.81 g/mol
• Exact Mass: 505.00
• IUPAC Name: 1-N-(3-bromophenyl)-2-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
• SMILES: O=C(Nc1nnc(-c2cccc(Cl)c2)s1)C1CCCN1C(=O)Nc1cccc(Br)c1
• InChI: InChI=1S/C20H17BrClN5O2S/c21-13-5-2-7-15(11-13)23-20(29)27-9-3-8-16(27)17(28)24-19-26-25-18(30-19)12-4-1-6-14(22)10-12/h1-2,4-7,10-11,16H,3,8-9H2,(H,23,29)(H,24,26,28)
• InChIKey: AGXGPWLMXXWTND-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.81
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-bromophenyl)-2-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?

The IUPAC name of 1-N-(3-bromophenyl)-2-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide (CID 42758156) is 1-N-(3-bromophenyl)-2-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide.

What is the SMILES notation for 1-N-(3-bromophenyl)-2-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?

The canonical SMILES for 1-N-(3-bromophenyl)-2-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide is O=C(Nc1nnc(-c2cccc(Cl)c2)s1)C1CCCN1C(=O)Nc1cccc(Br)c1.

What is the InChIKey of 1-N-(3-bromophenyl)-2-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?

The InChIKey is AGXGPWLMXXWTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClN5O2S/c21-13-5-2-7-15(11-13)23-20(29)27-9-3-8-16(27)17(28)24-19-26-25-18(30-19)12-4-1-6-14(22)10-12/h1-2,4-7,10-11,16H,3,8-9H2,(H,23,29)(H,24,26,28).

What are the key properties of 1-N-(3-bromophenyl)-2-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?

1-N-(3-bromophenyl)-2-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 506.81 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(3-bromophenyl)-2-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 42758156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).