N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C27H18Cl2FN3O3S — CID 126232265

About N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126232265) has the molecular formula C27H18Cl2FN3O3S and a molecular weight of 554.43 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126232265
• Molecular Formula: C27H18Cl2FN3O3S
• Molecular Weight: 554.43 g/mol
• Exact Mass: 553.04
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C1=O)Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C27H18Cl2FN3O3S/c28-18-7-5-16(6-8-18)13-32-14-17(20-3-1-2-4-23(20)32)11-24-26(35)33(27(36)37-24)15-25(34)31-19-9-10-22(30)21(29)12-19/h1-12,14H,13,15H2,(H,31,34)/b24-11-
• InChIKey: RUMPNBHYUDKEKN-MYKKPKGFSA-N
• XLogP: 6.81
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.43
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
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 N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126232265) is N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C1=O)Nc1ccc(F)c(Cl)c1.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is RUMPNBHYUDKEKN-MYKKPKGFSA-N. The full InChI is InChI=1S/C27H18Cl2FN3O3S/c28-18-7-5-16(6-8-18)13-32-14-17(20-3-1-2-4-23(20)32)11-24-26(35)33(27(36)37-24)15-25(34)31-19-9-10-22(30)21(29)12-19/h1-12,14H,13,15H2,(H,31,34)/b24-11-.

What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 554.43 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126232265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).