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

C27H20ClN3O4S2 — CID 126134489

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

2-[3-[(Z)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 126134489) has the molecular formula C27H20ClN3O4S2 and a molecular weight of 550.06 g/mol. Its IUPAC name is 2-[3-[(Z)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(Z)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 126134489
• Molecular Formula: C27H20ClN3O4S2
• Molecular Weight: 550.06 g/mol
• Exact Mass: 549.06
• IUPAC Name: 2-[3-[(Z)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: O=C(Cn1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)c2ccccc21)NCc1cccs1
• InChI: InChI=1S/C27H20ClN3O4S2/c28-19-9-7-17(8-10-19)23(32)15-31-26(34)24(37-27(31)35)12-18-14-30(22-6-2-1-5-21(18)22)16-25(33)29-13-20-4-3-11-36-20/h1-12,14H,13,15-16H2,(H,29,33)/b24-12-
• InChIKey: IQJSDHPBTZVUNX-MSXFZWOLSA-N
• XLogP: 5.59
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.06
LogP ≤ 5	5.59
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 2-[3-[(Z)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of 2-[3-[(Z)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 126134489) is 2-[3-[(Z)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-[3-[(Z)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide is O=C(Cn1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)c2ccccc21)NCc1cccs1.

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

The InChIKey is IQJSDHPBTZVUNX-MSXFZWOLSA-N. The full InChI is InChI=1S/C27H20ClN3O4S2/c28-19-9-7-17(8-10-19)23(32)15-31-26(34)24(37-27(31)35)12-18-14-30(22-6-2-1-5-21(18)22)16-25(33)29-13-20-4-3-11-36-20/h1-12,14H,13,15-16H2,(H,29,33)/b24-12-.

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

2-[3-[(Z)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 550.06 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(Z)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 126134489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).