2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N,N-diethylacetamide

C26H26ClN3O3S — CID 126142192

About 2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N,N-diethylacetamide

2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N,N-diethylacetamide (PubChem CID 126142192) has the molecular formula C26H26ClN3O3S and a molecular weight of 496.03 g/mol. Its IUPAC name is 2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N,N-diethylacetamide.

Molecular Properties

• Compound Name: 2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N,N-diethylacetamide
• PubChem CID: 126142192
• Molecular Formula: C26H26ClN3O3S
• Molecular Weight: 496.03 g/mol
• Exact Mass: 495.14
• IUPAC Name: 2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N,N-diethylacetamide
• SMILES: CCc1cccc2c(/C=C3\SC(=O)N(c4cccc(Cl)c4)C3=O)cn(CC(=O)N(CC)CC)c12
• InChI: InChI=1S/C26H26ClN3O3S/c1-4-17-9-7-12-21-18(15-29(24(17)21)16-23(31)28(5-2)6-3)13-22-25(32)30(26(33)34-22)20-11-8-10-19(27)14-20/h7-15H,4-6,16H2,1-3H3/b22-13-
• InChIKey: WJVJXXBCJBYNGM-XKZIYDEJSA-N
• XLogP: 5.97
• TPSA: 62.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.03
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N,N-diethylacetamide?

The IUPAC name of 2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N,N-diethylacetamide (CID 126142192) is 2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N,N-diethylacetamide.

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

The canonical SMILES for 2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N,N-diethylacetamide is CCc1cccc2c(/C=C3\SC(=O)N(c4cccc(Cl)c4)C3=O)cn(CC(=O)N(CC)CC)c12.

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

The InChIKey is WJVJXXBCJBYNGM-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H26ClN3O3S/c1-4-17-9-7-12-21-18(15-29(24(17)21)16-23(31)28(5-2)6-3)13-22-25(32)30(26(33)34-22)20-11-8-10-19(27)14-20/h7-15H,4-6,16H2,1-3H3/b22-13-.

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

2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N,N-diethylacetamide has a molecular weight of 496.03 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 126142192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).