N-[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide

C21H15Cl2N3O2S — CID 1201918

About N-[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide

N-[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (PubChem CID 1201918) has the molecular formula C21H15Cl2N3O2S and a molecular weight of 444.34 g/mol. Its IUPAC name is N-[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
• PubChem CID: 1201918
• Molecular Formula: C21H15Cl2N3O2S
• Molecular Weight: 444.34 g/mol
• Exact Mass: 443.03
• IUPAC Name: N-[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
• SMILES: CC(=O)NC1=NC(=O)C(=Cc2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)S1
• InChI: InChI=1S/C21H15Cl2N3O2S/c1-12(27)24-21-25-20(28)19(29-21)8-14-11-26(18-5-3-2-4-16(14)18)10-13-6-7-15(22)9-17(13)23/h2-9,11H,10H2,1H3,(H,24,25,27,28)
• InChIKey: JOTJXTUQXLFDJK-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 63.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.34
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?

The IUPAC name of N-[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (CID 1201918) is N-[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for N-[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for N-[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is CC(=O)NC1=NC(=O)C(=Cc2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)S1.

What is the InChIKey of N-[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?

The InChIKey is JOTJXTUQXLFDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O2S/c1-12(27)24-21-25-20(28)19(29-21)8-14-11-26(18-5-3-2-4-16(14)18)10-13-6-7-15(22)9-17(13)23/h2-9,11H,10H2,1H3,(H,24,25,27,28).

What are the key properties of N-[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?

N-[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide has a molecular weight of 444.34 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 1201918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).