N-(2,3-dimethylphenyl)-2-[(5Z)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C33H27N3O3S — CID 126282862

About N-(2,3-dimethylphenyl)-2-[(5Z)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(2,3-dimethylphenyl)-2-[(5Z)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126282862) has the molecular formula C33H27N3O3S and a molecular weight of 545.66 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[(5Z)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dimethylphenyl)-2-[(5Z)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126282862
• Molecular Formula: C33H27N3O3S
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.18
• IUPAC Name: N-(2,3-dimethylphenyl)-2-[(5Z)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cn(Cc4ccc5ccccc5c4)c4ccccc34)C2=O)c1C
• InChI: InChI=1S/C33H27N3O3S/c1-21-8-7-12-28(22(21)2)34-31(37)20-36-32(38)30(40-33(36)39)17-26-19-35(29-13-6-5-11-27(26)29)18-23-14-15-24-9-3-4-10-25(24)16-23/h3-17,19H,18,20H2,1-2H3,(H,34,37)/b30-17-
• InChIKey: VHBZXMOOMKFZHX-LQNQUEJISA-N
• XLogP: 7.13
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	7.13
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-(2,3-dimethylphenyl)-2-[(5Z)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(2,3-dimethylphenyl)-2-[(5Z)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126282862) is N-(2,3-dimethylphenyl)-2-[(5Z)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(2,3-dimethylphenyl)-2-[(5Z)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cn(Cc4ccc5ccccc5c4)c4ccccc34)C2=O)c1C.

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

The InChIKey is VHBZXMOOMKFZHX-LQNQUEJISA-N. The full InChI is InChI=1S/C33H27N3O3S/c1-21-8-7-12-28(22(21)2)34-31(37)20-36-32(38)30(40-33(36)39)17-26-19-35(29-13-6-5-11-27(26)29)18-23-14-15-24-9-3-4-10-25(24)16-23/h3-17,19H,18,20H2,1-2H3,(H,34,37)/b30-17-.

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

N-(2,3-dimethylphenyl)-2-[(5Z)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 545.66 g/mol, XLogP of 7.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dimethylphenyl)-2-[(5Z)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126282862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).