2-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(thiophen-2-ylmethyl)acetamide

C27H23N3O3S2 — CID 126136713

About 2-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(thiophen-2-ylmethyl)acetamide

2-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 126136713) has the molecular formula C27H23N3O3S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is 2-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 126136713
• Molecular Formula: C27H23N3O3S2
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.12
• IUPAC Name: 2-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: CCc1cccc2c(/C=C3\SC(=O)N(c4ccccc4)C3=O)cn(CC(=O)NCc3cccs3)c12
• InChI: InChI=1S/C27H23N3O3S2/c1-2-18-8-6-12-22-19(14-23-26(32)30(27(33)35-23)20-9-4-3-5-10-20)16-29(25(18)22)17-24(31)28-15-21-11-7-13-34-21/h3-14,16H,2,15,17H2,1H3,(H,28,31)/b23-14-
• InChIKey: HSNXMFBGJURTCL-UCQKPKSFSA-N
• XLogP: 5.82
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
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)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of 2-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 126136713) is 2-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for 2-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(thiophen-2-ylmethyl)acetamide is CCc1cccc2c(/C=C3\SC(=O)N(c4ccccc4)C3=O)cn(CC(=O)NCc3cccs3)c12.

What is the InChIKey of 2-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is HSNXMFBGJURTCL-UCQKPKSFSA-N. The full InChI is InChI=1S/C27H23N3O3S2/c1-2-18-8-6-12-22-19(14-23-26(32)30(27(33)35-23)20-9-4-3-5-10-20)16-29(25(18)22)17-24(31)28-15-21-11-7-13-34-21/h3-14,16H,2,15,17H2,1H3,(H,28,31)/b23-14-.

What are the key properties of 2-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(thiophen-2-ylmethyl)acetamide?

2-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 501.63 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 126136713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).