N-(2,4-difluorophenyl)-N-[4-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide

C22H16F2N4O2S2 — CID 135926649

About N-(2,4-difluorophenyl)-N-[4-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide

N-(2,4-difluorophenyl)-N-[4-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 135926649) has the molecular formula C22H16F2N4O2S2 and a molecular weight of 470.53 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-N-[4-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,4-difluorophenyl)-N-[4-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 135926649
• Molecular Formula: C22H16F2N4O2S2
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.07
• IUPAC Name: N-(2,4-difluorophenyl)-N-[4-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide
• SMILES: CC(=O)N(c1nc(/C=C2\S/C(=N/c3ccccc3C)NC2=O)cs1)c1ccc(F)cc1F
• InChI: InChI=1S/C22H16F2N4O2S2/c1-12-5-3-4-6-17(12)26-21-27-20(30)19(32-21)10-15-11-31-22(25-15)28(13(2)29)18-8-7-14(23)9-16(18)24/h3-11H,1-2H3,(H,26,27,30)/b19-10-
• InChIKey: LEDZMFTXSZFGPQ-GRSHGNNSSA-N
• XLogP: 5.31
• TPSA: 74.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-N-[4-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of N-(2,4-difluorophenyl)-N-[4-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide (CID 135926649) is N-(2,4-difluorophenyl)-N-[4-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for N-(2,4-difluorophenyl)-N-[4-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for N-(2,4-difluorophenyl)-N-[4-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)N(c1nc(/C=C2\S/C(=N/c3ccccc3C)NC2=O)cs1)c1ccc(F)cc1F.

What is the InChIKey of N-(2,4-difluorophenyl)-N-[4-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide?

The InChIKey is LEDZMFTXSZFGPQ-GRSHGNNSSA-N. The full InChI is InChI=1S/C22H16F2N4O2S2/c1-12-5-3-4-6-17(12)26-21-27-20(30)19(32-21)10-15-11-31-22(25-15)28(13(2)29)18-8-7-14(23)9-16(18)24/h3-11H,1-2H3,(H,26,27,30)/b19-10-.

What are the key properties of N-(2,4-difluorophenyl)-N-[4-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide?

N-(2,4-difluorophenyl)-N-[4-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 470.53 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-difluorophenyl)-N-[4-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 135926649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).