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

C27H22BrN3O3S2 — CID 126151720

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

2-[5-bromo-3-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 126151720) has the molecular formula C27H22BrN3O3S2 and a molecular weight of 580.53 g/mol. Its IUPAC name is 2-[5-bromo-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-[5-bromo-3-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 126151720
• Molecular Formula: C27H22BrN3O3S2
• Molecular Weight: 580.53 g/mol
• Exact Mass: 579.03
• IUPAC Name: 2-[5-bromo-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)c2cc(Br)ccc21)NCc1cccs1
• InChI: InChI=1S/C27H22BrN3O3S2/c28-20-8-9-23-22(14-20)19(16-30(23)17-25(32)29-15-21-7-4-12-35-21)13-24-26(33)31(27(34)36-24)11-10-18-5-2-1-3-6-18/h1-9,12-14,16H,10-11,15,17H2,(H,29,32)/b24-13-
• InChIKey: IEBMMJYJNKLDNA-CFRMEGHHSA-N
• XLogP: 6.06
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.53
LogP ≤ 5	6.06
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-[5-bromo-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-[5-bromo-3-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 126151720) is 2-[5-bromo-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-[5-bromo-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-[5-bromo-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)c2cc(Br)ccc21)NCc1cccs1.

What is the InChIKey of 2-[5-bromo-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 IEBMMJYJNKLDNA-CFRMEGHHSA-N. The full InChI is InChI=1S/C27H22BrN3O3S2/c28-20-8-9-23-22(14-20)19(16-30(23)17-25(32)29-15-21-7-4-12-35-21)13-24-26(33)31(27(34)36-24)11-10-18-5-2-1-3-6-18/h1-9,12-14,16H,10-11,15,17H2,(H,29,32)/b24-13-.

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

2-[5-bromo-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 580.53 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-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 126151720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).