N-(2,4-difluorophenyl)-N-[4-[(E)-3-(6-methoxynaphthalen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide

C25H18F2N2O3S — CID 24508691

About N-(2,4-difluorophenyl)-N-[4-[(E)-3-(6-methoxynaphthalen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide

N-(2,4-difluorophenyl)-N-[4-[(E)-3-(6-methoxynaphthalen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 24508691) has the molecular formula C25H18F2N2O3S and a molecular weight of 464.49 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-N-[4-[(E)-3-(6-methoxynaphthalen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,4-difluorophenyl)-N-[4-[(E)-3-(6-methoxynaphthalen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 24508691
• Molecular Formula: C25H18F2N2O3S
• Molecular Weight: 464.49 g/mol
• Exact Mass: 464.10
• IUPAC Name: N-(2,4-difluorophenyl)-N-[4-[(E)-3-(6-methoxynaphthalen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
• SMILES: COc1ccc2cc(C(=O)/C=C/c3csc(N(C(C)=O)c4ccc(F)cc4F)n3)ccc2c1
• InChI: InChI=1S/C25H18F2N2O3S/c1-15(30)29(23-9-6-19(26)13-22(23)27)25-28-20(14-33-25)7-10-24(31)18-4-3-17-12-21(32-2)8-5-16(17)11-18/h3-14H,1-2H3/b10-7+
• InChIKey: PTOSYTGELBWQDT-JXMROGBWSA-N
• XLogP: 6.16
• TPSA: 59.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.49
LogP ≤ 5	6.16
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-(6-methoxynaphthalen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of N-(2,4-difluorophenyl)-N-[4-[(E)-3-(6-methoxynaphthalen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide (CID 24508691) is N-(2,4-difluorophenyl)-N-[4-[(E)-3-(6-methoxynaphthalen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for N-(2,4-difluorophenyl)-N-[4-[(E)-3-(6-methoxynaphthalen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for N-(2,4-difluorophenyl)-N-[4-[(E)-3-(6-methoxynaphthalen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide is COc1ccc2cc(C(=O)/C=C/c3csc(N(C(C)=O)c4ccc(F)cc4F)n3)ccc2c1.

What is the InChIKey of N-(2,4-difluorophenyl)-N-[4-[(E)-3-(6-methoxynaphthalen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide?

The InChIKey is PTOSYTGELBWQDT-JXMROGBWSA-N. The full InChI is InChI=1S/C25H18F2N2O3S/c1-15(30)29(23-9-6-19(26)13-22(23)27)25-28-20(14-33-25)7-10-24(31)18-4-3-17-12-21(32-2)8-5-16(17)11-18/h3-14H,1-2H3/b10-7+.

What are the key properties of N-(2,4-difluorophenyl)-N-[4-[(E)-3-(6-methoxynaphthalen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide?

N-(2,4-difluorophenyl)-N-[4-[(E)-3-(6-methoxynaphthalen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 464.49 g/mol, XLogP of 6.16, 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-(6-methoxynaphthalen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 24508691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).