N-(3-chlorophenyl)-2-[(5Z)-5-[[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C27H22ClN3O5S — CID 126177037

About N-(3-chlorophenyl)-2-[(5Z)-5-[[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(3-chlorophenyl)-2-[(5Z)-5-[[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126177037) has the molecular formula C27H22ClN3O5S and a molecular weight of 536.01 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[(5Z)-5-[[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-2-[(5Z)-5-[[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126177037
• Molecular Formula: C27H22ClN3O5S
• Molecular Weight: 536.01 g/mol
• Exact Mass: 535.10
• IUPAC Name: N-(3-chlorophenyl)-2-[(5Z)-5-[[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: Cc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc1
• InChI: InChI=1S/C27H22ClN3O5S/c1-17-5-2-3-8-22(17)30-25(33)16-36-21-11-9-18(10-12-21)13-23-26(34)31(27(35)37-23)15-24(32)29-20-7-4-6-19(28)14-20/h2-14H,15-16H2,1H3,(H,29,32)(H,30,33)/b23-13-
• InChIKey: XBPJPOSCXQZJFB-QRVIBDJDSA-N
• XLogP: 5.34
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.01
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
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 N-(3-chlorophenyl)-2-[(5Z)-5-[[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3-chlorophenyl)-2-[(5Z)-5-[[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126177037) is N-(3-chlorophenyl)-2-[(5Z)-5-[[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(3-chlorophenyl)-2-[(5Z)-5-[[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(3-chlorophenyl)-2-[(5Z)-5-[[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc1.

What is the InChIKey of N-(3-chlorophenyl)-2-[(5Z)-5-[[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is XBPJPOSCXQZJFB-QRVIBDJDSA-N. The full InChI is InChI=1S/C27H22ClN3O5S/c1-17-5-2-3-8-22(17)30-25(33)16-36-21-11-9-18(10-12-21)13-23-26(34)31(27(35)37-23)15-24(32)29-20-7-4-6-19(28)14-20/h2-14H,15-16H2,1H3,(H,29,32)(H,30,33)/b23-13-.

What are the key properties of N-(3-chlorophenyl)-2-[(5Z)-5-[[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(3-chlorophenyl)-2-[(5Z)-5-[[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 536.01 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-2-[(5Z)-5-[[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126177037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).