N-[(5E)-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide

C19H13Cl3N2O3S — CID 6371594

About N-[(5E)-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide

N-[(5E)-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (PubChem CID 6371594) has the molecular formula C19H13Cl3N2O3S and a molecular weight of 455.75 g/mol. Its IUPAC name is N-[(5E)-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(5E)-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
• PubChem CID: 6371594
• Molecular Formula: C19H13Cl3N2O3S
• Molecular Weight: 455.75 g/mol
• Exact Mass: 453.97
• IUPAC Name: N-[(5E)-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
• SMILES: CC(=O)NC1=NC(=O)/C(=C\c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)S1
• InChI: InChI=1S/C19H13Cl3N2O3S/c1-10(25)23-19-24-18(26)16(28-19)8-12-6-14(21)17(15(22)7-12)27-9-11-2-4-13(20)5-3-11/h2-8H,9H2,1H3,(H,23,24,25,26)/b16-8+
• InChIKey: FQFZWGMEUQGCDR-LZYBPNLTSA-N
• XLogP: 5.33
• TPSA: 67.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.75
LogP ≤ 5	5.33
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-[(5E)-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?

The IUPAC name of N-[(5E)-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (CID 6371594) is N-[(5E)-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for N-[(5E)-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for N-[(5E)-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is CC(=O)NC1=NC(=O)/C(=C\c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)S1.

What is the InChIKey of N-[(5E)-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?

The InChIKey is FQFZWGMEUQGCDR-LZYBPNLTSA-N. The full InChI is InChI=1S/C19H13Cl3N2O3S/c1-10(25)23-19-24-18(26)16(28-19)8-12-6-14(21)17(15(22)7-12)27-9-11-2-4-13(20)5-3-11/h2-8H,9H2,1H3,(H,23,24,25,26)/b16-8+.

What are the key properties of N-[(5E)-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?

N-[(5E)-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide has a molecular weight of 455.75 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5E)-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 6371594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).