N-(2,4-difluorophenyl)-N-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide

C21H16F2N2O3S — CID 24508688

About N-(2,4-difluorophenyl)-N-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide

N-(2,4-difluorophenyl)-N-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 24508688) has the molecular formula C21H16F2N2O3S and a molecular weight of 414.43 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-N-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,4-difluorophenyl)-N-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 24508688
• Molecular Formula: C21H16F2N2O3S
• Molecular Weight: 414.43 g/mol
• Exact Mass: 414.08
• IUPAC Name: N-(2,4-difluorophenyl)-N-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
• SMILES: COc1ccc(C(=O)/C=C/c2csc(N(C(C)=O)c3ccc(F)cc3F)n2)cc1
• InChI: InChI=1S/C21H16F2N2O3S/c1-13(26)25(19-9-5-15(22)11-18(19)23)21-24-16(12-29-21)6-10-20(27)14-3-7-17(28-2)8-4-14/h3-12H,1-2H3/b10-6+
• InChIKey: ZJAAMMKAJVNNCL-UXBLZVDNSA-N
• XLogP: 5.01
• TPSA: 59.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.43
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-N-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of N-(2,4-difluorophenyl)-N-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide (CID 24508688) is N-(2,4-difluorophenyl)-N-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for N-(2,4-difluorophenyl)-N-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for N-(2,4-difluorophenyl)-N-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide is COc1ccc(C(=O)/C=C/c2csc(N(C(C)=O)c3ccc(F)cc3F)n2)cc1.

What is the InChIKey of N-(2,4-difluorophenyl)-N-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide?

The InChIKey is ZJAAMMKAJVNNCL-UXBLZVDNSA-N. The full InChI is InChI=1S/C21H16F2N2O3S/c1-13(26)25(19-9-5-15(22)11-18(19)23)21-24-16(12-29-21)6-10-20(27)14-3-7-17(28-2)8-4-14/h3-12H,1-2H3/b10-6+.

What are the key properties of N-(2,4-difluorophenyl)-N-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide?

N-(2,4-difluorophenyl)-N-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 414.43 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-difluorophenyl)-N-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 24508688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).