N-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoroacetamide

C28H20F3N5O2S2 — CID 20626658

About N-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoroacetamide

N-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoroacetamide (PubChem CID 20626658) has the molecular formula C28H20F3N5O2S2 and a molecular weight of 579.63 g/mol. Its IUPAC name is N-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoroacetamide
• PubChem CID: 20626658
• Molecular Formula: C28H20F3N5O2S2
• Molecular Weight: 579.63 g/mol
• Exact Mass: 579.10
• IUPAC Name: N-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoroacetamide
• SMILES: Cc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3cc(NC(=O)C(F)(F)F)ccc3N2C)C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C28H20F3N5O2S2/c1-16-8-9-18(14-32)12-20(16)34-27-36(15-17-6-4-3-5-7-17)24(37)23(40-27)25-35(2)21-11-10-19(13-22(21)39-25)33-26(38)28(29,30)31/h3-13H,15H2,1-2H3,(H,33,38)/b25-23-,34-27-
• InChIKey: LNCJEZOYPIYLOJ-WDMMDIFUSA-N
• XLogP: 6.54
• TPSA: 88.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.63
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoroacetamide (CID 20626658) is N-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoroacetamide is Cc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3cc(NC(=O)C(F)(F)F)ccc3N2C)C(=O)N1Cc1ccccc1.

What is the InChIKey of N-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoroacetamide?

The InChIKey is LNCJEZOYPIYLOJ-WDMMDIFUSA-N. The full InChI is InChI=1S/C28H20F3N5O2S2/c1-16-8-9-18(14-32)12-20(16)34-27-36(15-17-6-4-3-5-7-17)24(37)23(40-27)25-35(2)21-11-10-19(13-22(21)39-25)33-26(38)28(29,30)31/h3-13H,15H2,1-2H3,(H,33,38)/b25-23-,34-27-.

What are the key properties of N-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoroacetamide?

N-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoroacetamide has a molecular weight of 579.63 g/mol, XLogP of 6.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 20626658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).