2-(2,4-difluorophenyl)-N-[5-[2-[(Z)-4-methylpent-2-en-3-yl]oxyprop-2-enylsulfanyl]-1,3-thiazol-2-yl]acetamide

C20H22F2N2O2S2 — CID 163953014

About 2-(2,4-difluorophenyl)-N-[5-[2-[(Z)-4-methylpent-2-en-3-yl]oxyprop-2-enylsulfanyl]-1,3-thiazol-2-yl]acetamide

2-(2,4-difluorophenyl)-N-[5-[2-[(Z)-4-methylpent-2-en-3-yl]oxyprop-2-enylsulfanyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 163953014) has the molecular formula C20H22F2N2O2S2 and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-N-[5-[2-[(Z)-4-methylpent-2-en-3-yl]oxyprop-2-enylsulfanyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-N-[5-[2-[(Z)-4-methylpent-2-en-3-yl]oxyprop-2-enylsulfanyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 163953014
• Molecular Formula: C20H22F2N2O2S2
• Molecular Weight: 424.54 g/mol
• Exact Mass: 424.11
• IUPAC Name: 2-(2,4-difluorophenyl)-N-[5-[2-[(Z)-4-methylpent-2-en-3-yl]oxyprop-2-enylsulfanyl]-1,3-thiazol-2-yl]acetamide
• SMILES: C=C(CSc1cnc(NC(=O)Cc2ccc(F)cc2F)s1)O/C(=C\C)C(C)C
• InChI: InChI=1S/C20H22F2N2O2S2/c1-5-17(12(2)3)26-13(4)11-27-19-10-23-20(28-19)24-18(25)8-14-6-7-15(21)9-16(14)22/h5-7,9-10,12H,4,8,11H2,1-3H3,(H,23,24,25)/b17-5-
• InChIKey: SAYUJLZVZDWJLY-ZWSORDCHSA-N
• XLogP: 5.78
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.54
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-N-[5-[2-[(Z)-4-methylpent-2-en-3-yl]oxyprop-2-enylsulfanyl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-(2,4-difluorophenyl)-N-[5-[2-[(Z)-4-methylpent-2-en-3-yl]oxyprop-2-enylsulfanyl]-1,3-thiazol-2-yl]acetamide (CID 163953014) is 2-(2,4-difluorophenyl)-N-[5-[2-[(Z)-4-methylpent-2-en-3-yl]oxyprop-2-enylsulfanyl]-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for 2-(2,4-difluorophenyl)-N-[5-[2-[(Z)-4-methylpent-2-en-3-yl]oxyprop-2-enylsulfanyl]-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for 2-(2,4-difluorophenyl)-N-[5-[2-[(Z)-4-methylpent-2-en-3-yl]oxyprop-2-enylsulfanyl]-1,3-thiazol-2-yl]acetamide is C=C(CSc1cnc(NC(=O)Cc2ccc(F)cc2F)s1)O/C(=C\C)C(C)C.

What is the InChIKey of 2-(2,4-difluorophenyl)-N-[5-[2-[(Z)-4-methylpent-2-en-3-yl]oxyprop-2-enylsulfanyl]-1,3-thiazol-2-yl]acetamide?

The InChIKey is SAYUJLZVZDWJLY-ZWSORDCHSA-N. The full InChI is InChI=1S/C20H22F2N2O2S2/c1-5-17(12(2)3)26-13(4)11-27-19-10-23-20(28-19)24-18(25)8-14-6-7-15(21)9-16(14)22/h5-7,9-10,12H,4,8,11H2,1-3H3,(H,23,24,25)/b17-5-.

What are the key properties of 2-(2,4-difluorophenyl)-N-[5-[2-[(Z)-4-methylpent-2-en-3-yl]oxyprop-2-enylsulfanyl]-1,3-thiazol-2-yl]acetamide?

2-(2,4-difluorophenyl)-N-[5-[2-[(Z)-4-methylpent-2-en-3-yl]oxyprop-2-enylsulfanyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 424.54 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorophenyl)-N-[5-[2-[(Z)-4-methylpent-2-en-3-yl]oxyprop-2-enylsulfanyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 163953014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).