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

C27H19ClN4O5S — CID 126166785

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

N-(3-chlorophenyl)-2-[(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126166785) has the molecular formula C27H19ClN4O5S and a molecular weight of 546.99 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-2-[(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126166785
• Molecular Formula: C27H19ClN4O5S
• Molecular Weight: 546.99 g/mol
• Exact Mass: 546.08
• IUPAC Name: N-(3-chlorophenyl)-2-[(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)S/C(=C\c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C1=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C27H19ClN4O5S/c28-19-4-3-5-20(13-19)29-25(33)16-31-26(34)24(38-27(31)35)12-18-15-30(23-7-2-1-6-22(18)23)14-17-8-10-21(11-9-17)32(36)37/h1-13,15H,14,16H2,(H,29,33)/b24-12-
• InChIKey: QNXKKBULRQPYJB-MSXFZWOLSA-N
• XLogP: 5.93
• TPSA: 114.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.99
LogP ≤ 5	5.93
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(3-chlorophenyl)-2-[(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126166785) is N-(3-chlorophenyl)-2-[(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(3-chlorophenyl)-2-[(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C\c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C1=O)Nc1cccc(Cl)c1.

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

The InChIKey is QNXKKBULRQPYJB-MSXFZWOLSA-N. The full InChI is InChI=1S/C27H19ClN4O5S/c28-19-4-3-5-20(13-19)29-25(33)16-31-26(34)24(38-27(31)35)12-18-15-30(23-7-2-1-6-22(18)23)14-17-8-10-21(11-9-17)32(36)37/h1-13,15H,14,16H2,(H,29,33)/b24-12-.

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

N-(3-chlorophenyl)-2-[(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 546.99 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-2-[(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126166785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).