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

C27H23N3O3S2 — CID 126153218

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

2-[3-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 126153218) 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-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 126153218
• Molecular Formula: C27H23N3O3S2
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.12
• IUPAC Name: 2-[3-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: O=C(Cn1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c2ccccc21)NCc1cccs1
• InChI: InChI=1S/C27H23N3O3S2/c31-25(28-16-21-9-6-14-34-21)18-29-17-20(22-10-4-5-11-23(22)29)15-24-26(32)30(27(33)35-24)13-12-19-7-2-1-3-8-19/h1-11,14-15,17H,12-13,16,18H2,(H,28,31)/b24-15-
• InChIKey: TZYDYDOLQSGKCO-IWIPYMOSSA-N
• XLogP: 5.30
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	5.30
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-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of 2-[3-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 126153218) is 2-[3-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-[3-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide is O=C(Cn1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c2ccccc21)NCc1cccs1.

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

The InChIKey is TZYDYDOLQSGKCO-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H23N3O3S2/c31-25(28-16-21-9-6-14-34-21)18-29-17-20(22-10-4-5-11-23(22)29)15-24-26(32)30(27(33)35-24)13-12-19-7-2-1-3-8-19/h1-11,14-15,17H,12-13,16,18H2,(H,28,31)/b24-15-.

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

2-[3-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 501.63 g/mol, XLogP of 5.30, 8 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-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 126153218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).