N-(1,3-benzodioxol-5-yl)-2-[3-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide

C28H20ClN3O5S — CID 126347809

About N-(1,3-benzodioxol-5-yl)-2-[3-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[3-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide (PubChem CID 126347809) has the molecular formula C28H20ClN3O5S and a molecular weight of 546.00 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[3-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[3-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide
• PubChem CID: 126347809
• Molecular Formula: C28H20ClN3O5S
• Molecular Weight: 546.00 g/mol
• Exact Mass: 545.08
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[3-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide
• SMILES: Cc1c(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc2n1CC(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H20ClN3O5S/c1-16-21(13-25-27(34)32(28(35)38-25)19-6-4-5-17(29)11-19)20-7-2-3-8-22(20)31(16)14-26(33)30-18-9-10-23-24(12-18)37-15-36-23/h2-13H,14-15H2,1H3,(H,30,33)/b25-13+
• InChIKey: FUVIFWJKHOHXDO-DHRITJCHSA-N
• XLogP: 6.21
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.00
LogP ≤ 5	6.21
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-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide (CID 126347809) is N-(1,3-benzodioxol-5-yl)-2-[3-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[3-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide is Cc1c(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc2n1CC(=O)Nc1ccc2c(c1)OCO2.

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

The InChIKey is FUVIFWJKHOHXDO-DHRITJCHSA-N. The full InChI is InChI=1S/C28H20ClN3O5S/c1-16-21(13-25-27(34)32(28(35)38-25)19-6-4-5-17(29)11-19)20-7-2-3-8-22(20)31(16)14-26(33)30-18-9-10-23-24(12-18)37-15-36-23/h2-13H,14-15H2,1H3,(H,30,33)/b25-13+.

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

N-(1,3-benzodioxol-5-yl)-2-[3-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide has a molecular weight of 546.00 g/mol, XLogP of 6.21, 5 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-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide is sourced from PubChem (CID 126347809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).