1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

C19H17BrN4O2S2 — CID 55597176

About 1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 55597176) has the molecular formula C19H17BrN4O2S2 and a molecular weight of 477.41 g/mol. Its IUPAC name is 1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
• PubChem CID: 55597176
• Molecular Formula: C19H17BrN4O2S2
• Molecular Weight: 477.41 g/mol
• Exact Mass: 476.00
• IUPAC Name: 1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1nccs1)C1CCCN1C(=O)Cc1csc(-c2cccc(Br)c2)n1
• InChI: InChI=1S/C19H17BrN4O2S2/c20-13-4-1-3-12(9-13)18-22-14(11-28-18)10-16(25)24-7-2-5-15(24)17(26)23-19-21-6-8-27-19/h1,3-4,6,8-9,11,15H,2,5,7,10H2,(H,21,23,26)
• InChIKey: UVLNAJHGJCSRIQ-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.41
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 55597176) is 1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is O=C(Nc1nccs1)C1CCCN1C(=O)Cc1csc(-c2cccc(Br)c2)n1.

What is the InChIKey of 1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?

The InChIKey is UVLNAJHGJCSRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O2S2/c20-13-4-1-3-12(9-13)18-22-14(11-28-18)10-16(25)24-7-2-5-15(24)17(26)23-19-21-6-8-27-19/h1,3-4,6,8-9,11,15H,2,5,7,10H2,(H,21,23,26).

What are the key properties of 1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?

1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 477.41 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55597176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).