2-[3-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide

C22H17BrN4O4S — CID 126391543

About 2-[3-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide

2-[3-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide (PubChem CID 126391543) has the molecular formula C22H17BrN4O4S and a molecular weight of 513.37 g/mol. Its IUPAC name is 2-[3-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
• PubChem CID: 126391543
• Molecular Formula: C22H17BrN4O4S
• Molecular Weight: 513.37 g/mol
• Exact Mass: 512.02
• IUPAC Name: 2-[3-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
• SMILES: NC(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)c2ccccc21
• InChI: InChI=1S/C22H17BrN4O4S/c23-14-5-7-15(8-6-14)25-20(29)12-27-21(30)18(32-22(27)31)9-13-10-26(11-19(24)28)17-4-2-1-3-16(13)17/h1-10H,11-12H2,(H2,24,28)(H,25,29)/b18-9-
• InChIKey: YCBBCDABRFZJKU-NVMNQCDNSA-N
• XLogP: 3.56
• TPSA: 114.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.37
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

The IUPAC name of 2-[3-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide (CID 126391543) is 2-[3-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide.

What is the SMILES notation for 2-[3-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

The canonical SMILES for 2-[3-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide is NC(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)c2ccccc21.

What is the InChIKey of 2-[3-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

The InChIKey is YCBBCDABRFZJKU-NVMNQCDNSA-N. The full InChI is InChI=1S/C22H17BrN4O4S/c23-14-5-7-15(8-6-14)25-20(29)12-27-21(30)18(32-22(27)31)9-13-10-26(11-19(24)28)17-4-2-1-3-16(13)17/h1-10H,11-12H2,(H2,24,28)(H,25,29)/b18-9-.

What are the key properties of 2-[3-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

2-[3-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide has a molecular weight of 513.37 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide is sourced from PubChem (CID 126391543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).