2-[5-bromo-3-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide

C22H18BrN3O4S — CID 126142431

About 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide

2-[5-bromo-3-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 126142431) has the molecular formula C22H18BrN3O4S and a molecular weight of 500.37 g/mol. Its IUPAC name is 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 126142431
• Molecular Formula: C22H18BrN3O4S
• Molecular Weight: 500.37 g/mol
• Exact Mass: 499.02
• IUPAC Name: 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
• SMILES: C=CCN1C(=O)S/C(=C\c2cn(CC(=O)NCc3ccco3)c3ccc(Br)cc23)C1=O
• InChI: InChI=1S/C22H18BrN3O4S/c1-2-7-26-21(28)19(31-22(26)29)9-14-12-25(18-6-5-15(23)10-17(14)18)13-20(27)24-11-16-4-3-8-30-16/h2-6,8-10,12H,1,7,11,13H2,(H,24,27)/b19-9-
• InChIKey: SRVICVFGTHTUKO-OCKHKDLRSA-N
• XLogP: 4.54
• TPSA: 84.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.37
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide?

The IUPAC name of 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide (CID 126142431) is 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide?

The canonical SMILES for 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide is C=CCN1C(=O)S/C(=C\c2cn(CC(=O)NCc3ccco3)c3ccc(Br)cc23)C1=O.

What is the InChIKey of 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide?

The InChIKey is SRVICVFGTHTUKO-OCKHKDLRSA-N. The full InChI is InChI=1S/C22H18BrN3O4S/c1-2-7-26-21(28)19(31-22(26)29)9-14-12-25(18-6-5-15(23)10-17(14)18)13-20(27)24-11-16-4-3-8-30-16/h2-6,8-10,12H,1,7,11,13H2,(H,24,27)/b19-9-.

What are the key properties of 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide?

2-[5-bromo-3-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 500.37 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 126142431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).