N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide

C28H20BrN3O5S — CID 126279380

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

N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide (PubChem CID 126279380) has the molecular formula C28H20BrN3O5S and a molecular weight of 590.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
• PubChem CID: 126279380
• Molecular Formula: C28H20BrN3O5S
• Molecular Weight: 590.46 g/mol
• Exact Mass: 589.03
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
• SMILES: O=C(Cn1cc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)c2ccccc21)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H20BrN3O5S/c29-19-5-3-4-17(10-19)13-32-27(34)25(38-28(32)35)11-18-14-31(22-7-2-1-6-21(18)22)15-26(33)30-20-8-9-23-24(12-20)37-16-36-23/h1-12,14H,13,15-16H2,(H,30,33)/b25-11-
• InChIKey: JFCHJLLRNUFSBC-GATIEOLUSA-N
• XLogP: 6.01
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.46
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide (CID 126279380) is N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide is O=C(Cn1cc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)c2ccccc21)Nc1ccc2c(c1)OCO2.

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

The InChIKey is JFCHJLLRNUFSBC-GATIEOLUSA-N. The full InChI is InChI=1S/C28H20BrN3O5S/c29-19-5-3-4-17(10-19)13-32-27(34)25(38-28(32)35)11-18-14-31(22-7-2-1-6-21(18)22)15-26(33)30-20-8-9-23-24(12-20)37-16-36-23/h1-12,14H,13,15-16H2,(H,30,33)/b25-11-.

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

N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide has a molecular weight of 590.46 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[3-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide is sourced from PubChem (CID 126279380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).